3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7,8-dimethoxy-5-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase ID: 227084
• Molecular Formular: C25H28N4O5
• Molecular Mass: 464.51362
• Monoisotopic Mass: 464.20597002
• SMILES: c12c(c3c(n1C)cc(c(c3)OC)OC)cnn(c2=O)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cn1ncc2c(c1=O)n(C)c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C25H28N4O5/c1-27-19-11-23(34-5)22(33-4)10-17(19)18-12-26-29(25(30)24(18)27)14-28-7-6-15-8-20(31-2)21(32-3)9-16(15)13-28/h8-12H,6-7,13-14H2,1-5H3
• InChIKey: RBJRHORYQGTMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7,8-dimethoxy-5-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC Traditional name: 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7,8-dimethoxy-5-methylpyridazino[4,5-b]indol-4-one

Database IDs

• PubChem SID: 164282994
• PubChem CID: 71754221

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6084535
• LogD (pH = 7.4): 2.7168534
• Log P: 2.7184262
• Molar Refractivity: 129.5385 cm^3
• Polarizability: 49.71582 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds