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(8S)-2-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-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:
200599
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Molecular Formular:
C27H25N3O5
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Molecular Mass:
471.5045
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Monoisotopic Mass:
471.17942092
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1occc1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccco1
InChI:
InChI=1S/C27H25N3O5/c1-33-22-10-9-16(12-23(22)34-2)26-25-19(18-7-3-4-8-20(18)28-25)13-21-27(32)29(15-24(31)30(21)26)14-17-6-5-11-35-17/h3-12,21,26,28H,13-15H2,1-2H3/t21-,26?/m0/s1
InChIKey:
IWNDJNJZIWFDHF-GVNKFJBHSA-N
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Cite this record
CBID:200599 http://www.chembase.cn/molecule-200599.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-2-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-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-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-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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15.169891
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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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2.4854841
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LogD (pH = 7.4)
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2.4854841
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Log P
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2.4854841
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Molar Refractivity
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128.2446 cm3
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Polarizability
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50.457653 Å3
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Polar Surface Area
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88.01 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