6,7-dimethoxy-2-[3-methyl-6-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 223056
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: c12c(c(C(=O)N3Cc4c(cc(c(c4)OC)OC)CC3)cc(n1)C(C)C)c(no2)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1cc(nc2c1c(C)no2)C(C)C
• InChI: InChI=1S/C22H25N3O4/c1-12(2)17-10-16(20-13(3)24-29-21(20)23-17)22(26)25-7-6-14-8-18(27-4)19(28-5)9-15(14)11-25/h8-10,12H,6-7,11H2,1-5H3
• InChIKey: TYIMQHXPRJXVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[3-methyl-6-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{6-isopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164278966
• PubChem CID: 45490664

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7597308
• LogD (pH = 7.4): 2.7597327
• Log P: 2.7597327
• Molar Refractivity: 109.7282 cm^3
• Polarizability: 41.756474 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds