8-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide hydrochloride

• ChemBase ID: 225592
• Molecular Formular: C26H27ClN4O5
• Molecular Mass: 510.96938
• Monoisotopic Mass: 510.16699766
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5cc6c(c(c5)OC)OCCO6)cc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: COc1cc(cc2c1OCCO2)C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C26H26N4O5.ClH/c1-33-21-10-17(11-22-25(21)35-8-7-34-22)26(32)28-19-5-6-23(27-12-19)29-13-16-9-18(15-29)20-3-2-4-24(31)30(20)14-16;/h2-6,10-12,16,18H,7-9,13-15H2,1H3,(H,28,32);1H
• InChIKey: RCFVWTFUUVLYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide hydrochloride
• IUPAC Traditional name: 8-methoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide hydrochloride

Database IDs

• PubChem SID: 164281502
• PubChem CID: 71753376

CALCULATED PROPERTIES

• Acid pKa: 11.693107
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5339814
• LogD (pH = 7.4): 1.812606
• Log P: 1.8184457
• Molar Refractivity: 133.8322 cm^3
• Polarizability: 48.840042 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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