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164251526 molecular structure
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N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

ChemBase ID: 195616
Molecular Formular: C31H31N5O5
Molecular Mass: 553.60834
Monoisotopic Mass: 553.23251912
SMILES and InChIs

SMILES:
c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NCCc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1ccc(cc1)CCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C31H31N5O5/c1-39-22-10-7-20(8-11-22)14-17-36-28(32)23(19-24-29(36)34-27-6-4-5-16-35(27)31(24)38)30(37)33-15-13-21-9-12-25(40-2)26(18-21)41-3/h4-12,16,18-19,32H,13-15,17H2,1-3H3,(H,33,37)
InChIKey:
PHLBIVOCNVMCBE-UHFFFAOYSA-N

Cite this record

CBID:195616 http://www.chembase.cn/molecule-195616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
IUPAC Traditional name
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem SID
164251526
PubChem CID
3818638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3818638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.083226  H Acceptors
H Donor LogD (pH = 5.5) 2.9564714 
LogD (pH = 7.4) 2.983936  Log P 2.9842978 
Molar Refractivity 177.6677 cm3 Polarizability 58.730194 Å3
Polar Surface Area 116.55 Å2 Rotatable Bonds 10 
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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