N-cyclopropyl-3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanamide

• ChemBase ID: 217592
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)NC1CC1
• InChI: InChI=1S/C25H31N3O5/c1-31-19-8-4-16(5-9-19)24-20-15-22(33-3)21(32-2)14-17(20)11-13-28(24)25(30)26-12-10-23(29)27-18-6-7-18/h4-5,8-9,14-15,18,24H,6-7,10-13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: OVHYSAAUXJTIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]propanamide

Database IDs

• PubChem SID: 164273502
• PubChem CID: 16407591

CALCULATED PROPERTIES

• Acid pKa: 14.71841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9800763
• LogD (pH = 7.4): 1.9800763
• Log P: 1.9800764
• Molar Refractivity: 124.1414 cm^3
• Polarizability: 47.996166 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds