2-cyclohexanecarbonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 201634
• Molecular Formular: C27H35NO5
• Molecular Mass: 453.5705
• Monoisotopic Mass: 453.25152323
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1cc(c(cc1)OC)OC)C(=O)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(c2)OC)C(=O)C1CCCCC1
• InChI: InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3
• InChIKey: JXZNITFDNFWNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257544
• PubChem CID: 3330901

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7371407
• LogD (pH = 7.4): 4.737144
• Log P: 4.737144
• Molar Refractivity: 128.2743 cm^3
• Polarizability: 49.99564 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds