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164266225 molecular structure
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2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide

ChemBase ID: 210315
Molecular Formular: C37H34N4O3
Molecular Mass: 582.69086
Monoisotopic Mass: 582.26309097
SMILES and InChIs

SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccccc2)cccc1
Canonical SMILES:
CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCc1ccccc1)C
InChI:
InChI=1S/C37H34N4O3/c1-23(2)25-16-18-26(19-17-25)34-33-29(27-12-6-8-14-30(27)39-33)22-32-36(43)41(37(44)40(32)34)31-15-9-7-13-28(31)35(42)38-21-20-24-10-4-3-5-11-24/h3-19,23,32,34,39H,20-22H2,1-2H3,(H,38,42)/t32-,34?/m0/s1
InChIKey:
PTPUVRYEOVYBAW-TXEYEHERSA-N

Cite this record

CBID:210315 http://www.chembase.cn/molecule-210315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide
IUPAC Traditional name
2-[(15S)-10-(4-isopropylphenyl)-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-phenylethyl)benzamide
PubChem SID
164266225
PubChem CID
16403229

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.893229  H Acceptors
H Donor LogD (pH = 5.5) 6.766871 
LogD (pH = 7.4) 6.7668695  Log P 6.766871 
Molar Refractivity 171.0649 cm3 Polarizability 66.4421 Å3
Polar Surface Area 85.51 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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