3-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyl]-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 222406
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O4/c1-29-19-12-15-9-11-25(14-16(15)13-20(19)30-2)21(27)8-5-10-26-22(28)17-6-3-4-7-18(17)23-24-26/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3
• InChIKey: VMJSDBRFAUCQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyl]-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,2,3-benzotriazin-4-one

Database IDs

• PubChem SID: 164278316
• PubChem CID: 39378063

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1057458
• LogD (pH = 7.4): 3.105746
• Log P: 3.1057463
• Molar Refractivity: 116.081 cm^3
• Polarizability: 42.128555 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds