1-phenyl-N-{2-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}cyclopropane-1-carboxamide

• ChemBase ID: 419965
• Molecular Formular: C27H25N3O2
• Molecular Mass: 423.5063
• Monoisotopic Mass: 423.19467706
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)/C=C/c4cnccc4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1)/C=C/c1cccnc1
• InChI: InChI=1S/C27H25N3O2/c31-25(11-8-20-5-4-15-28-18-20)30-16-12-21-9-10-24(17-22(21)19-30)29-26(32)27(13-14-27)23-6-2-1-3-7-23/h1-11,15,17-18H,12-14,16,19H2,(H,29,32)/b11-8+
• InChIKey: WZCLCSQYIVJUHC-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-{2-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-phenyl-N-{2-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl}cyclopropane-1-carboxamide
• Synonyms: 1-phenyl-N-{2-[(2E)-3-(3-pyridinyl)-2-propenoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9544182
• LogD (pH = 7.4): 4.0294404
• Log P: 4.03051
• Molar Refractivity: 127.299 cm^3
• Polarizability: 47.814877 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -6.91
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5