(1S,9R)-11-[(5-hydroxy-1-methyl-6-{[4-(oxan-4-yl)piperazin-1-yl]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: 227555
• Molecular Formular: C28H39N5O4
• Molecular Mass: 509.64036
• Monoisotopic Mass: 509.30020475
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C28H39N5O4/c1-29-23(18-31-15-20-13-21(17-31)24-3-2-4-27(35)33(24)16-20)14-26(34)28(36)25(29)19-30-7-9-32(10-8-30)22-5-11-37-12-6-22/h2-4,14,20-22,36H,5-13,15-19H2,1H3
• InChIKey: DCAIZWUCMICCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(5-hydroxy-1-methyl-6-{[4-(oxan-4-yl)piperazin-1-yl]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-1-methyl-6-{[4-(oxan-4-yl)piperazin-1-yl]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: 164283465
• PubChem CID: 71754684

CALCULATED PROPERTIES

• Acid pKa: 11.460896
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -5.159714
• LogD (pH = 7.4): -1.6341335
• Log P: -0.14087567
• Molar Refractivity: 149.8182 cm^3
• Polarizability: 55.278194 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds