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1346605-38-6 molecular structure
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(4R,10R)-10-(2H-1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazatricyclo[11.4.0.04,9]heptadeca-1(13),14,16-triene-2,5,8,11-tetrone

ChemBase ID: 177975
Molecular Formular: C22H19N3O6
Molecular Mass: 421.40276
Monoisotopic Mass: 421.12738534
SMILES and InChIs

SMILES:
C1(=O)C[C@H]2N([C@@H](C(=O)Nc3c1cccc3)c1ccc3c(c1)OCO3)C(=O)CN(C2=O)C
Canonical SMILES:
O=C1Nc2ccccc2C(=O)C[C@H]2N([C@@H]1c1ccc3c(c1)OCO3)C(=O)CN(C2=O)C
InChI:
InChI=1S/C22H19N3O6/c1-24-10-19(27)25-15(22(24)29)9-16(26)13-4-2-3-5-14(13)23-21(28)20(25)12-6-7-17-18(8-12)31-11-30-17/h2-8,15,20H,9-11H2,1H3,(H,23,28)/t15-,20-/m1/s1
InChIKey:
BBMXALYUYHSADD-FOIQADDNSA-N

Cite this record

CBID:177975 http://www.chembase.cn/molecule-177975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,10R)-10-(2H-1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazatricyclo[11.4.0.04,9]heptadeca-1(13),14,16-triene-2,5,8,11-tetrone
IUPAC Traditional name
(4R,10R)-10-(2H-1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazatricyclo[11.4.0.04,9]heptadeca-1(13),14,16-triene-2,5,8,11-tetrone
Synonyms
(6R,14aR)-rel-6-(1,3-Benzodioxol-5-yl)-2,3,14,14a-tetrahydro-2-methylpyrazino[1,2-d][1,4]benzodiazonine-1,4,7,13(6H,8H)-tetrone
Tadalafil Ketolactam
CAS Number
1346605-38-6
PubChem SID
164233885
PubChem CID
71752283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T004535 external link Add to cart
PubChem 71752283 external link
Data Source Data ID Price
TRC
T004535 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.99751  H Acceptors
H Donor LogD (pH = 5.5) 1.0666791 
LogD (pH = 7.4) 1.0666689  Log P 1.0666792 
Molar Refractivity 108.1755 cm3 Polarizability 41.264477 Å3
Polar Surface Area 105.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T004535 external link
Tadalafil (T004500) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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