6,7-dimethoxy-1-methyl-2-(1-phenylcyclopentanecarbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 184806
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C24H29NO3/c1-17-20-16-22(28-3)21(27-2)15-18(20)11-14-25(17)23(26)24(12-7-8-13-24)19-9-5-4-6-10-19/h4-6,9-10,15-17H,7-8,11-14H2,1-3H3
• InChIKey: BEFNZMLFQVKDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-methyl-2-(1-phenylcyclopentanecarbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-methyl-2-(1-phenylcyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164240716
• PubChem CID: 2836300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6414094
• LogD (pH = 7.4): 4.64141
• Log P: 4.64141
• Molar Refractivity: 110.7239 cm^3
• Polarizability: 43.12046 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds