4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-2-(2-methoxyethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 226354
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)cn(c(=O)c2c1cccc2)CCOC
• Canonical SMILES: COCCn1cc(C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H28N2O4/c1-28-13-12-24-15-19(17-7-2-3-8-18(17)20(24)25)21(26)23-11-10-22(27)9-5-4-6-16(22)14-23/h2-3,7-8,15-16,27H,4-6,9-14H2,1H3/t16-,22-/m0/s1
• InChIKey: LHRMILMPYQRAJX-AOMKIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-2-(2-methoxyethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-[(4aS,8aS)-4a-hydroxy-octahydroisoquinoline-2-carbonyl]-2-(2-methoxyethyl)isoquinolin-1-one

Database IDs

• PubChem SID: 164282264
• PubChem CID: 71692296

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.470193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.213484
• LogD (pH = 7.4): 1.2137486
• Log P: 1.213752
• Molar Refractivity: 107.0925 cm^3
• Polarizability: 40.955383 Å^3
• Polar Surface Area: 70.08 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds