2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 478857
• Molecular Formular: C33H35N3O5
• Molecular Mass: 553.6481
• Monoisotopic Mass: 553.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(CC2)cccc3)CCC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2=O)c(ccc3)N2CCCC(C2)C(=O)N2CCc3c(C2)cccc3)ccc1OC
• InChI: InChI=1S/C33H35N3O5/c1-40-28-13-12-22(19-29(28)41-2)14-18-36-32(38)26-10-5-11-27(30(26)33(36)39)34-16-6-9-25(21-34)31(37)35-17-15-23-7-3-4-8-24(23)20-35/h3-5,7-8,10-13,19,25H,6,9,14-18,20-21H2,1-2H3
• InChIKey: VNZPMNIEORCTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione
• Synonyms: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3566847
• LogD (pH = 7.4): 4.3567233
• Log P: 4.356724
• Molar Refractivity: 158.6998 cm^3
• Polarizability: 59.49992 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.34
• LOG S: -6.34
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5