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(2S)-13-methoxy-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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ChemBase ID:
200827
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Molecular Formular:
C19H23N3O3
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Molecular Mass:
341.40422
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Monoisotopic Mass:
341.17394161
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SMILES and InChIs
SMILES:
[C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCC)C
Canonical SMILES:
CCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
InChI:
InChI=1S/C19H23N3O3/c1-4-8-21-11-16(23)22-9-7-13-14-10-12(25-3)5-6-15(14)20-17(13)19(22,2)18(21)24/h5-6,10,20H,4,7-9,11H2,1-3H3/t19-/m0/s1
InChIKey:
AOZQNXKWHISQGH-IBGZPJMESA-N
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Cite this record
CBID:200827 http://www.chembase.cn/molecule-200827.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-13-methoxy-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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IUPAC Traditional name
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(2S)-13-methoxy-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.334278
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.3862916
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LogD (pH = 7.4)
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1.3862916
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Log P
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1.3862916
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Molar Refractivity
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94.481 cm3
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Polarizability
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37.412693 Å3
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Polar Surface Area
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65.64 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent