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164256020 molecular structure
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(8S)-2-(3-methoxyphenyl)-6-(1-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200110
Molecular Formular: C29H27N3O3
Molecular Mass: 465.54298
Monoisotopic Mass: 465.20524174
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(c1ccccc1)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(c1ccccc1)C
InChI:
InChI=1S/C29H27N3O3/c1-18(19-9-4-3-5-10-19)31-17-26(33)32-25(29(31)34)16-23-22-13-6-7-14-24(22)30-27(23)28(32)20-11-8-12-21(15-20)35-2/h3-15,18,25,28,30H,16-17H2,1-2H3/t18?,25-,28?/m0/s1
InChIKey:
JVVCCBJXBOTVHX-XEQWYGBPSA-N

Cite this record

CBID:200110 http://www.chembase.cn/molecule-200110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-2-(3-methoxyphenyl)-6-(1-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC Traditional name
(8S)-2-(3-methoxyphenyl)-6-(1-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164256020
PubChem CID
16399561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169888  H Acceptors
H Donor LogD (pH = 5.5) 3.9994838 
LogD (pH = 7.4) 3.9994838  Log P 3.9994838 
Molar Refractivity 133.8093 cm3 Polarizability 52.934246 Å3
Polar Surface Area 65.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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PATENTS

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