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164266238 molecular structure
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2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-methylpropyl)benzamide

ChemBase ID: 210328
Molecular Formular: C31H30N4O4
Molecular Mass: 522.5943
Monoisotopic Mass: 522.22670546
SMILES and InChIs

SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCC(C)C)cccc1
Canonical SMILES:
COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCC(C)C
InChI:
InChI=1S/C31H30N4O4/c1-18(2)17-32-29(36)22-12-5-7-14-25(22)35-30(37)26-16-23-21-11-4-6-13-24(21)33-27(23)28(34(26)31(35)38)19-9-8-10-20(15-19)39-3/h4-15,18,26,28,33H,16-17H2,1-3H3,(H,32,36)/t26-,28?/m0/s1
InChIKey:
LAASRMJBQXNECM-QODXOHEASA-N

Cite this record

CBID:210328 http://www.chembase.cn/molecule-210328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-methylpropyl)benzamide
IUPAC Traditional name
2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-methylpropyl)benzamide
PubChem SID
164266238
PubChem CID
16403236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.893283  H Acceptors
H Donor LogD (pH = 5.5) 4.5953593 
LogD (pH = 7.4) 4.5953584  Log P 4.59536 
Molar Refractivity 147.7139 cm3 Polarizability 57.573383 Å3
Polar Surface Area 94.74 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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