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(8S)-6-(butan-2-yl)-2-(2,4-dimethoxyphenyl)-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:
200169
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Molecular Formular:
C26H29N3O4
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Molecular Mass:
447.52616
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Monoisotopic Mass:
447.21580642
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(CC)C)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
Canonical SMILES:
COc1ccc(c(c1)OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(CC)C
InChI:
InChI=1S/C26H29N3O4/c1-5-15(2)28-14-23(30)29-21(26(28)31)13-19-17-8-6-7-9-20(17)27-24(19)25(29)18-11-10-16(32-3)12-22(18)33-4/h6-12,15,21,25,27H,5,13-14H2,1-4H3/t15?,21-,25?/m0/s1
InChIKey:
LCDZIVQXIKMJTE-HTRPDDGJSA-N
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Cite this record
CBID:200169 http://www.chembase.cn/molecule-200169.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-(butan-2-yl)-2-(2,4-dimethoxyphenyl)-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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(8S)-2-(2,4-dimethoxyphenyl)-6-(sec-butyl)-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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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.167778
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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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2.9966698
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LogD (pH = 7.4)
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2.9966698
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Log P
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2.9966698
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Molar Refractivity
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124.9325 cm3
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Polarizability
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49.52269 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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5
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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