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164251379 molecular structure
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N-(4-butoxyphenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamide

ChemBase ID: 195469
Molecular Formular: C25H32N4O4
Molecular Mass: 452.54598
Monoisotopic Mass: 452.24235552
SMILES and InChIs

SMILES:
n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4ccc(cc4)OCCCC)C[C@H](C2)C3)cccc1=O
Canonical SMILES:
CCCCOc1ccc(cc1)NC(=O)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
InChI:
InChI=1S/C25H32N4O4/c1-2-3-13-33-21-9-7-20(8-10-21)27-23(30)11-12-26-25(32)28-15-18-14-19(17-28)22-5-4-6-24(31)29(22)16-18/h4-10,18-19H,2-3,11-17H2,1H3,(H,26,32)(H,27,30)
InChIKey:
BSMBVHDLRNADDY-UHFFFAOYSA-N

Cite this record

CBID:195469 http://www.chembase.cn/molecule-195469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-butoxyphenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamide
IUPAC Traditional name
N-(4-butoxyphenyl)-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonylamino]propanamide
PubChem SID
164251379
PubChem CID
1749035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1749035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.495821  H Acceptors
H Donor LogD (pH = 5.5) 1.5357444 
LogD (pH = 7.4) 1.5357449  Log P 1.5357449 
Molar Refractivity 129.4657 cm3 Polarizability 48.092693 Å3
Polar Surface Area 90.98 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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