N-[3-(azepan-1-yl)-3-oxopropyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 218156
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)N1CCCCCC1
• InChI: InChI=1S/C28H37N3O5/c1-34-22-10-8-20(9-11-22)27-23-19-25(36-3)24(35-2)18-21(23)13-17-31(27)28(33)29-14-12-26(32)30-15-6-4-5-7-16-30/h8-11,18-19,27H,4-7,12-17H2,1-3H3,(H,29,33)
• InChIKey: LXXKSQOZGFUFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-3-oxopropyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-3-oxopropyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

Database IDs

• PubChem SID: 164274066
• PubChem CID: 16408134

CALCULATED PROPERTIES

• Acid pKa: 14.998619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0331223
• LogD (pH = 7.4): 3.0331228
• Log P: 3.0331228
• Molar Refractivity: 138.5699 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