(1S,9R)-11-({5-hydroxy-1-methyl-4-oxo-6-[(3-phenylpyrrolidin-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: 227964
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CC(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCC(C1)c1ccccc1)C
• InChI: InChI=1S/C29H34N4O3/c1-30-24(18-32-14-20-12-23(17-32)25-8-5-9-28(35)33(25)15-20)13-27(34)29(36)26(30)19-31-11-10-22(16-31)21-6-3-2-4-7-21/h2-9,13,20,22-23,36H,10-12,14-19H2,1H3
• InChIKey: VPEVQZDQRBMPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({5-hydroxy-1-methyl-4-oxo-6-[(3-phenylpyrrolidin-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,9R)-11-({5-hydroxy-1-methyl-4-oxo-6-[(3-phenylpyrrolidin-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: 164283874
• PubChem CID: 71755084

CALCULATED PROPERTIES

• Acid pKa: 11.517633
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8972752
• LogD (pH = 7.4): 0.5296543
• Log P: 1.955393
• Molar Refractivity: 147.4002 cm^3
• Polarizability: 54.088528 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds