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

• ChemBase ID: 199545
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1cc(c(cc1)OC)OC)C(=O)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(c2)OC)C(=O)C1CC1
• InChI: InChI=1S/C24H29NO5/c1-27-20-8-5-15(12-21(20)28-2)11-19-18-14-23(30-4)22(29-3)13-17(18)9-10-25(19)24(26)16-6-7-16/h5,8,12-14,16,19H,6-7,9-11H2,1-4H3
• InChIKey: ZIQNNDLTALPUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255455
• PubChem CID: 4269889

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4034376
• LogD (pH = 7.4): 3.403438
• Log P: 3.403438
• Molar Refractivity: 114.4713 cm^3
• Polarizability: 44.475147 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