(1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227820
• Molecular Formular: C29H40N4O3
• Molecular Mass: 492.6529
• Monoisotopic Mass: 492.31004116
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CC2(CC1CC(C2)(C)C)C)C
• InChI: InChI=1S/C29H40N4O3/c1-28(2)10-22-11-29(3,17-28)18-32(22)16-24-27(36)25(34)9-21(30(24)4)15-31-12-19-8-20(14-31)23-6-5-7-26(35)33(23)13-19/h5-7,9,19-20,22,36H,8,10-18H2,1-4H3/t19-,20+,22?,29?/m1/s1
• InChIKey: BMWNCWWOEBAAQB-VUWLVBPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-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-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-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: 164283730
• PubChem CID: 71754939

CALCULATED PROPERTIES

• Acid pKa: 11.607224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8471072
• LogD (pH = 7.4): 0.5524344
• Log P: 2.2620275
• Molar Refractivity: 147.8676 cm^3
• Polarizability: 54.89225 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds