N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 625990
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1(C(C(=O)N(Cc2c3c(cncc3)ccc2)C)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H25N3O/c1-17(26-13-11-18-6-3-4-7-20(18)16-26)23(27)25(2)15-21-9-5-8-19-14-24-12-10-22(19)21/h3-10,12,14,17H,11,13,15-16H2,1-2H3
• InChIKey: YOALMHSVVZZWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(5-isoquinolinylmethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94215125
• LogD (pH = 7.4): 2.7210763
• Log P: 3.1379657
• Molar Refractivity: 109.0103 cm^3
• Polarizability: 43.259254 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.37
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4