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164266003 molecular structure
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(2S)-4-benzyl-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

ChemBase ID: 210093
Molecular Formular: C31H31N3O4
Molecular Mass: 509.59554
Monoisotopic Mass: 509.23145649
SMILES and InChIs

SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccccc1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
Canonical SMILES:
CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1
InChI:
InChI=1S/C31H31N3O4/c1-4-38-28-21(14-10-16-25(28)37-3)23-18-34-26(35)19-33(17-20-11-6-5-7-12-20)30(36)31(34,2)29-27(23)22-13-8-9-15-24(22)32-29/h5-16,23,32H,4,17-19H2,1-3H3/t23?,31-/m0/s1
InChIKey:
ZQUDVHFNUVMNOS-HPTWYVLESA-N

Cite this record

CBID:210093 http://www.chembase.cn/molecule-210093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-benzyl-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
IUPAC Traditional name
(2S)-4-benzyl-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem SID
164266003
PubChem CID
16403116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.90111  H Acceptors
H Donor LogD (pH = 5.5) 3.929348 
LogD (pH = 7.4) 3.929348  Log P 3.929348 
Molar Refractivity 145.5994 cm3 Polarizability 57.284798 Å3
Polar Surface Area 74.87 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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