methyl (3S)-2-{[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 207122
• Molecular Formular: C22H24N2O7
• Molecular Mass: 428.43516
• Monoisotopic Mass: 428.15835112
• SMILES: N1(C(=O)Nc2c(cc(c(c2)OC)OC)C(=O)OC)[C@@H](Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)Nc1cc(OC)c(cc1C(=O)OC)OC
• InChI: InChI=1S/C22H24N2O7/c1-28-18-10-15(20(25)30-3)16(11-19(18)29-2)23-22(27)24-12-14-8-6-5-7-13(14)9-17(24)21(26)31-4/h5-8,10-11,17H,9,12H2,1-4H3,(H,23,27)/t17-/m0/s1
• InChIKey: XJNZWGUMUSASPG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-{[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl (3S)-2-{[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}-3,4-dihydro-1H-isoquinoline-3-carboxylate

Database IDs

• PubChem SID: 164263032
• PubChem CID: 16401772

CALCULATED PROPERTIES

• Acid pKa: 11.740882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2630923
• LogD (pH = 7.4): 3.2630737
• Log P: 3.2630925
• Molar Refractivity: 112.864 cm^3
• Polarizability: 42.872173 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds