6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 217885
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: N1(C(=O)N[C@H](C(=O)N2CCCC2)C(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)N1CCCC1)C(C)C
• InChI: InChI=1S/C28H37N3O5/c1-18(2)25(27(32)30-13-6-7-14-30)29-28(33)31-15-12-20-16-23(35-4)24(36-5)17-22(20)26(31)19-8-10-21(34-3)11-9-19/h8-11,16-18,25-26H,6-7,12-15H2,1-5H3,(H,29,33)/t25-,26?/m0/s1
• InChIKey: ZDZQQMSKLYXNOV-PMCHYTPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 6,7-dimethoxy-1-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

Database IDs

• PubChem SID: 164273795
• PubChem CID: 16407874

CALCULATED PROPERTIES

• Acid pKa: 14.561837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3632321
• LogD (pH = 7.4): 3.3632321
• Log P: 3.3632321
• Molar Refractivity: 138.158 cm^3
• Polarizability: 53.510307 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds