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

• ChemBase ID: 226893
• Molecular Formular: C31H38N4O3
• Molecular Mass: 514.65842
• Monoisotopic Mass: 514.2943911
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C31H38N4O3/c1-32-26(20-34-17-24-15-25(19-34)27-8-5-9-30(37)35(27)18-24)16-29(36)31(38)28(32)21-33-12-10-23(11-13-33)14-22-6-3-2-4-7-22/h2-9,16,23-25,38H,10-15,17-21H2,1H3
• InChIKey: QKYSNDZSMKJQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282803
• PubChem CID: 71754040

CALCULATED PROPERTIES

• Acid pKa: 11.493932
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5657552
• LogD (pH = 7.4): 1.7575539
• Log P: 2.7665765
• Molar Refractivity: 156.6792 cm^3
• Polarizability: 57.77539 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds