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164266190 molecular structure
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(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(2-methylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

ChemBase ID: 210280
Molecular Formular: C28H33N3O4
Molecular Mass: 475.57932
Monoisotopic Mass: 475.24710655
SMILES and InChIs

SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(C)C)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)CC(C)C
InChI:
InChI=1S/C28H33N3O4/c1-6-35-25-18(11-9-13-22(25)34-5)20-15-31-23(32)16-30(14-17(2)3)27(33)28(31,4)26-24(20)19-10-7-8-12-21(19)29-26/h7-13,17,20,29H,6,14-16H2,1-5H3/t20?,28-/m0/s1
InChIKey:
SVZSZACYYQDDAL-GPIXMLASSA-N

Cite this record

CBID:210280 http://www.chembase.cn/molecule-210280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(2-methylpropyl)-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)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(2-methylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem SID
164266190
PubChem CID
16403217

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403217 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.901115  H Acceptors
H Donor LogD (pH = 5.5) 3.449178 
LogD (pH = 7.4) 3.449178  Log P 3.449178 
Molar Refractivity 134.731 cm3 Polarizability 53.209976 Å3
Polar Surface Area 74.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Isomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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