(1S,9R)-11-({5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-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: 227376
• Molecular Formular: C29H35N5O3
• Molecular Mass: 501.6199
• Monoisotopic Mass: 501.27399001
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C29H35N5O3/c1-30-24(19-32-16-21-14-22(18-32)25-8-5-9-28(36)34(25)17-21)15-27(35)29(37)26(30)20-31-10-12-33(13-11-31)23-6-3-2-4-7-23/h2-9,15,21-22,37H,10-14,16-20H2,1H3
• InChIKey: IGBIQAIZMGCIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-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-[(4-phenylpiperazin-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: 164283286
• PubChem CID: 71754506

CALCULATED PROPERTIES

• Acid pKa: 11.46505
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4908161
• LogD (pH = 7.4): 1.1132152
• Log P: 1.7890584
• Molar Refractivity: 151.8412 cm^3
• Polarizability: 55.30698 Å^3
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds