(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-phenyl-N-propylpropanamide

• ChemBase ID: 217740
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCCC)Cc1ccccc1
• Canonical SMILES: CCCNC(=O)[C@@H](NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-4-11-25-23(28)20(13-17-8-6-5-7-9-17)26-24(29)27-12-10-18-14-21(30-2)22(31-3)15-19(18)16-27/h5-9,14-15,20H,4,10-13,16H2,1-3H3,(H,25,28)(H,26,29)/t20-/m0/s1
• InChIKey: CNUQQRPAWBVATM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-phenyl-N-propylpropanamide
• IUPAC Traditional name: (2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-phenyl-N-propylpropanamide

Database IDs

• PubChem SID: 164273650
• PubChem CID: 16407736

CALCULATED PROPERTIES

• Acid pKa: 14.573365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.755351
• LogD (pH = 7.4): 2.755351
• Log P: 2.755351
• Molar Refractivity: 119.8703 cm^3
• Polarizability: 46.195797 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds