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164266042 molecular structure
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(2S)-8-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

ChemBase ID: 210132
Molecular Formular: C28H25N3O4
Molecular Mass: 467.5158
Monoisotopic Mass: 467.1845063
SMILES and InChIs

SMILES:
[C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)OC)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
Canonical SMILES:
COc1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
InChI:
InChI=1S/C28H25N3O4/c1-28-25-24(20-9-4-6-10-22(20)29-25)21(19-8-5-7-11-23(19)35-3)16-30(28)27(33)31(26(28)32)17-12-14-18(34-2)15-13-17/h4-15,21,29H,16H2,1-3H3/t21?,28-/m0/s1
InChIKey:
AELPBKDBRMRSAF-QVWGJOIVSA-N

Cite this record

CBID:210132 http://www.chembase.cn/molecule-210132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-8-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
IUPAC Traditional name
(2S)-8-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
PubChem SID
164266042
PubChem CID
16403137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.899626  H Acceptors
H Donor LogD (pH = 5.5) 4.2663713 
LogD (pH = 7.4) 4.2663713  Log P 4.2663713 
Molar Refractivity 131.4549 cm3 Polarizability 51.735588 Å3
Polar Surface Area 74.87 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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