(1S,9S)-11-({5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperidin-1-yl)methyl]-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 228072
• Molecular Formular: C30H36N4O3
• Molecular Mass: 500.63184
• Monoisotopic Mass: 500.27874103
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C30H36N4O3/c1-31-25(19-33-16-21-14-24(18-33)26-8-5-9-29(36)34(26)17-21)15-28(35)30(37)27(31)20-32-12-10-23(11-13-32)22-6-3-2-4-7-22/h2-9,15,21,23-24,37H,10-14,16-20H2,1H3
• InChIKey: KBOBXMLETVQISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-({5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperidin-1-yl)methyl]-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-({5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperidin-1-yl)methyl]pyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283982
• PubChem CID: 71755189

CALCULATED PROPERTIES

• Acid pKa: 11.49628
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0751753
• LogD (pH = 7.4): 1.2725562
• Log P: 2.322008
• Molar Refractivity: 152.0782 cm^3
• Polarizability: 55.93172 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds