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164256209 molecular structure
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(8S)-6-butyl-2-(3-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200299
Molecular Formular: C25H27N3O2
Molecular Mass: 401.50078
Monoisotopic Mass: 401.21032712
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC)c1c([nH]3)cccc1)c1cc(ccc1)C
Canonical SMILES:
CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
InChI:
InChI=1S/C25H27N3O2/c1-3-4-12-27-15-22(29)28-21(25(27)30)14-19-18-10-5-6-11-20(18)26-23(19)24(28)17-9-7-8-16(2)13-17/h5-11,13,21,24,26H,3-4,12,14-15H2,1-2H3/t21-,24?/m0/s1
InChIKey:
IQWHACXLXMSVQX-XEGCMXMBSA-N

Cite this record

CBID:200299 http://www.chembase.cn/molecule-200299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-butyl-2-(3-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC Traditional name
(8S)-6-butyl-2-(3-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164256209
PubChem CID
16399609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169942  H Acceptors
H Donor LogD (pH = 5.5) 3.8534272 
LogD (pH = 7.4) 3.8534272  Log P 3.8534272 
Molar Refractivity 117.2295 cm3 Polarizability 46.274727 Å3
Polar Surface Area 56.41 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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REFERENCES

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