(1S,9R)-11-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 227839
• Molecular Formular: C20H20Cl2N4O2
• Molecular Mass: 419.3044
• Monoisotopic Mass: 418.09633126
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C1)ccc(c2)Cl.Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C20H19ClN4O2.ClH/c21-15-4-5-18-22-16(7-20(27)25(18)11-15)12-23-8-13-6-14(10-23)17-2-1-3-19(26)24(17)9-13;/h1-5,7,11,13-14H,6,8-10,12H2;1H
• InChIKey: WLLJSXDVLIRAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-({7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164283749
• PubChem CID: 71754957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6244366
• LogD (pH = 7.4): 0.13740201
• Log P: 0.82359684
• Molar Refractivity: 108.9698 cm^3
• Polarizability: 39.240974 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds