N-(4-methoxyphenyl)-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexane-1-carboxamide

• ChemBase ID: 185930
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: n12c([C@H]3CN(C4(C(=O)Nc5ccc(cc5)OC)CCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)NC(=O)C1(CCCCC1)N1C[C@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H31N3O3/c1-31-21-10-8-20(9-11-21)26-24(30)25(12-3-2-4-13-25)27-15-18-14-19(17-27)22-6-5-7-23(29)28(22)16-18/h5-11,18-19H,2-4,12-17H2,1H3,(H,26,30)/t18-,19-/m1/s1
• InChIKey: JPOZDPITGXJBJC-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]cyclohexane-1-carboxamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]cyclohexane-1-carboxamide

Database IDs

• PubChem SID: 164241840
• PubChem CID: 16396414

CALCULATED PROPERTIES

• Acid pKa: 13.685044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15514591
• LogD (pH = 7.4): 1.9260883
• Log P: 2.885226
• Molar Refractivity: 124.1021 cm^3
• Polarizability: 46.52734 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds