(1S,9R)-11-[(6-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-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: 227621
• Molecular Formular: C31H37N5O5
• Molecular Mass: 559.65598
• Monoisotopic Mass: 559.27946931
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C31H37N5O5/c1-32-24(18-35-15-22-11-23(17-35)25-3-2-4-30(38)36(25)16-22)13-27(37)31(39)26(32)19-34-9-7-33(8-10-34)14-21-5-6-28-29(12-21)41-20-40-28/h2-6,12-13,22-23,39H,7-11,14-20H2,1H3
• InChIKey: CMIMSNSYFZLOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(6-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-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-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-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: 164283531
• PubChem CID: 71754743

CALCULATED PROPERTIES

• Acid pKa: 11.415978
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.4070826
• LogD (pH = 7.4): 0.5208363
• Log P: 1.2456448
• Molar Refractivity: 161.7222 cm^3
• Polarizability: 60.00507 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds