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(8S)-6-[(4-chlorophenyl)methyl]-2-(3,4-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:
200597
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Molecular Formular:
C29H26ClN3O4
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Molecular Mass:
515.98744
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Monoisotopic Mass:
515.16118401
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(Cl)cc1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C29H26ClN3O4/c1-36-24-12-9-18(13-25(24)37-2)28-27-21(20-5-3-4-6-22(20)31-27)14-23-29(35)32(16-26(34)33(23)28)15-17-7-10-19(30)11-8-17/h3-13,23,28,31H,14-16H2,1-2H3/t23-,28?/m0/s1
InChIKey:
XLADEEJCSSRHCR-UHFKCPIBSA-N
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Cite this record
CBID:200597 http://www.chembase.cn/molecule-200597.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-[(4-chlorophenyl)methyl]-2-(3,4-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)-6-[(4-chlorophenyl)methyl]-2-(3,4-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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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.169897
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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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4.029282
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LogD (pH = 7.4)
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4.029282
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Log P
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4.029282
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Molar Refractivity
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140.6585 cm3
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Polarizability
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55.451904 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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false
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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