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164266205 molecular structure
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N-[(4-methoxyphenyl)methyl]-2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

ChemBase ID: 210295
Molecular Formular: C35H30N4O4
Molecular Mass: 570.6371
Monoisotopic Mass: 570.22670546
SMILES and InChIs

SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(cc2)OC)cccc1
Canonical SMILES:
COc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
InChI:
InChI=1S/C35H30N4O4/c1-21-11-15-23(16-12-21)32-31-27(25-7-3-5-9-28(25)37-31)19-30-34(41)39(35(42)38(30)32)29-10-6-4-8-26(29)33(40)36-20-22-13-17-24(43-2)18-14-22/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
InChIKey:
ZFUIYMCWQRNYAP-TZYYSAMKSA-N

Cite this record

CBID:210295 http://www.chembase.cn/molecule-210295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-methoxyphenyl)methyl]-2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
IUPAC Traditional name
N-[(4-methoxyphenyl)methyl]-2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
PubChem SID
164266205
PubChem CID
16403222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.893096  H Acceptors
H Donor LogD (pH = 5.5) 5.588951 
LogD (pH = 7.4) 5.5889497  Log P 5.588951 
Molar Refractivity 163.6235 cm3 Polarizability 63.411797 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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