N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanamide

• ChemBase ID: 218334
• Molecular Formular: C23H27N3O6
• Molecular Mass: 441.47698
• Monoisotopic Mass: 441.1899856
• SMILES: N1(C(=O)NCCC(=O)NCc2cc3c(OCO3)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O6/c1-29-19-10-16-6-8-26(13-17(16)11-20(19)30-2)23(28)24-7-5-22(27)25-12-15-3-4-18-21(9-15)32-14-31-18/h3-4,9-11H,5-8,12-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: VSUUFVFYVLOFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanamide

Database IDs

• PubChem SID: 164274244
• PubChem CID: 16408305

CALCULATED PROPERTIES

• Acid pKa: 14.428975
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2356495
• LogD (pH = 7.4): 1.2356495
• Log P: 1.2356495
• Molar Refractivity: 116.5637 cm^3
• Polarizability: 45.028023 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds