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

• ChemBase ID: 182845
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCCc4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H29N3O4/c1-31-20-7-5-17(6-8-20)11-12-25-22(28)9-10-23(29)26-14-18-13-19(16-26)21-3-2-4-24(30)27(21)15-18/h2-8,18-19H,9-16H2,1H3,(H,25,28)
• InChIKey: XVMZPMISOQOLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238755
• PubChem CID: 1760701

CALCULATED PROPERTIES

• Acid pKa: 15.662853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42714638
• LogD (pH = 7.4): 0.4271479
• Log P: 0.42714792
• Molar Refractivity: 119.9372 cm^3
• Polarizability: 45.121113 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds