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164266084 molecular structure
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(2S)-9-(4-methoxyphenyl)-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

ChemBase ID: 210174
Molecular Formular: C31H31N3O3
Molecular Mass: 493.59614
Monoisotopic Mass: 493.23654187
SMILES and InChIs

SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
Canonical SMILES:
COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCc1ccccc1
InChI:
InChI=1S/C31H31N3O3/c1-31-29-28(24-12-6-7-13-26(24)32-29)25(22-14-16-23(37-2)17-15-22)19-34(31)27(35)20-33(30(31)36)18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,25,32H,8,11,18-20H2,1-2H3/t25?,31-/m0/s1
InChIKey:
COZOGIOGAGVPJN-KHTLXAHUSA-N

Cite this record

CBID:210174 http://www.chembase.cn/molecule-210174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-9-(4-methoxyphenyl)-2-methyl-4-(3-phenylpropyl)-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-(4-methoxyphenyl)-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem SID
164266084
PubChem CID
16403164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.902283  H Acceptors
H Donor LogD (pH = 5.5) 4.463441 
LogD (pH = 7.4) 4.463441  Log P 4.463441 
Molar Refractivity 143.7436 cm3 Polarizability 56.627678 Å3
Polar Surface Area 65.64 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

REFERENCES

REFERENCES

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PATENTS

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