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(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-(2H3)methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
178045
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Molecular Formular:
C22H19N3O4
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Molecular Mass:
389.40396
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Monoisotopic Mass:
389.1375561
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SMILES and InChIs
SMILES:
c12c([C@H](N3[C@H](C1)C(=O)N(CC3=O)C)c1ccc3c(c1)OCO3)[nH]c1c2cccc1
Canonical SMILES:
O=C1N(C)CC(=O)N2[C@@H]1Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2
InChI:
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
InChIKey:
WOXKDUGGOYFFRN-IIBYNOLFSA-N
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Cite this record
CBID:178045 http://www.chembase.cn/molecule-178045.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-(2H3)methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-(2H3)methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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Synonyms
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(6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-(methyl-d3)pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
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Cialis-d3
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GF 196960-d3
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IC 351-d3
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ICOS 351-d3
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Tildenafil-d3
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UK 336017-d3
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Tadalafil-d3
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.16992
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.6393403
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LogD (pH = 7.4)
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1.6393403
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Log P
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1.6393403
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Molar Refractivity
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104.0816 cm3
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Polarizability
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41.42806 Å3
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Polar Surface Area
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74.87 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Forgue, S.T., et al.: Br. J. Clin. Pharmacol., 61, 280 (1)
- • Carrier, S., et al.: Can. J. Urol., 10(1)
- • 12 (1)
- • Doggrell, S.A., et al.: Expert Opin. Pharmacother., 6, 75 (1)
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PATENTS
PATENTS
PubChem Patent
Google Patent