(1S,9R)-11-[(5-hydroxy-6-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-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: 227666
• Molecular Formular: C30H37N5O4
• Molecular Mass: 531.64588
• Monoisotopic Mass: 531.28455469
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C30H37N5O4/c1-31-23(19-33-16-21-14-22(18-33)24-7-5-9-29(37)35(24)17-21)15-27(36)30(38)26(31)20-32-10-12-34(13-11-32)25-6-3-4-8-28(25)39-2/h3-9,15,21-22,38H,10-14,16-20H2,1-2H3
• InChIKey: BUPPOPPRPDCLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(5-hydroxy-6-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-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-[(5-hydroxy-6-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-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: 164283576
• PubChem CID: 71754790

CALCULATED PROPERTIES

• Acid pKa: 11.3008375
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.4163171
• LogD (pH = 7.4): 0.9750112
• Log P: 1.6313872
• Molar Refractivity: 158.3044 cm^3
• Polarizability: 57.82854 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds