2-{4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 222117
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(noc2c1CCCCC2)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1noc2c1CCCCC2
• InChI: InChI=1S/C20H24N2O4/c1-24-17-10-13-8-9-22(12-14(13)11-18(17)25-2)20(23)19-15-6-4-3-5-7-16(15)26-21-19/h10-11H,3-9,12H2,1-2H3
• InChIKey: OGUGYGPTPPXGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164278027
• PubChem CID: 39377669

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1315696
• LogD (pH = 7.4): 3.1315696
• Log P: 3.1315696
• Molar Refractivity: 98.9631 cm^3
• Polarizability: 36.93033 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds