1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 227888
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1n(c(c(c1C)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C)CC
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H29N3O3/c1-6-24-15(3)18(14(2)22-24)7-8-21(25)23-10-9-16-11-19(26-4)20(27-5)12-17(16)13-23/h11-12H,6-10,13H2,1-5H3
• InChIKey: GMOAGSPYIORDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one

Database IDs

• PubChem SID: 164283798
• PubChem CID: 71755007

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2582319
• LogD (pH = 7.4): 2.260561
• Log P: 2.2605908
• Molar Refractivity: 117.824 cm^3
• Polarizability: 40.418346 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds