(2S)-N-[(4-methoxyphenyl)methyl]-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 213561
• Molecular Formular: C23H28ClN3O3
• Molecular Mass: 429.93972
• Monoisotopic Mass: 429.18191945
• SMILES: N1(C(=O)[C@H]2NCc3c(C2)cccc3)[C@H](C(=O)NCc2ccc(cc2)OC)CCC1.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H27N3O3.ClH/c1-29-19-10-8-16(9-11-19)14-25-22(27)21-7-4-12-26(21)23(28)20-13-17-5-2-3-6-18(17)15-24-20;/h2-3,5-6,8-11,20-21,24H,4,7,12-15H2,1H3,(H,25,27);1H/t20-,21-;/m0./s1
• InChIKey: PFRYCHVIYGFJIS-GUTACTQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methoxyphenyl)methyl]-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S)-N-[(4-methoxyphenyl)methyl]-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 164269471
• PubChem CID: 44667206

CALCULATED PROPERTIES

• Acid pKa: 15.1425705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09251943
• LogD (pH = 7.4): 1.5687739
• Log P: 1.9811046
• Molar Refractivity: 111.2267 cm^3
• Polarizability: 43.33256 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds