4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide

• ChemBase ID: 183984
• Molecular Formular: C25H31N3O6
• Molecular Mass: 469.53014
• Monoisotopic Mass: 469.22128573
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCc4cc(c(c(c4)OC)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)CNC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H31N3O6/c1-32-20-10-16(11-21(33-2)25(20)34-3)12-26-22(29)7-8-23(30)27-13-17-9-18(15-27)19-5-4-6-24(31)28(19)14-17/h4-6,10-11,17-18H,7-9,12-15H2,1-3H3,(H,26,29)
• InChIKey: YHRKPNJHVKKMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
• IUPAC Traditional name: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide

Database IDs

• PubChem SID: 164239894
• PubChem CID: 1778717

CALCULATED PROPERTIES

• Acid pKa: 15.206176
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17685732
• LogD (pH = 7.4): -0.17685583
• Log P: -0.17685582
• Molar Refractivity: 128.1086 cm^3
• Polarizability: 48.35699 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds