N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 839911
• Molecular Formular: C32H35N5O3
• Molecular Mass: 537.652
• Monoisotopic Mass: 537.27399001
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C32H35N5O3/c38-32(23-7-9-28(10-8-23)37-12-3-11-33-37)36(22-29-6-2-15-40-29)21-27-19-26-18-24-4-1-5-25(24)20-30(26)34-31(27)35-13-16-39-17-14-35/h3,7-12,18-20,29H,1-2,4-6,13-17,21-22H2
• InChIKey: GRYZGOUCWNYSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• Synonyms: N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6281953
• LogD (pH = 7.4): 5.1365323
• Log P: 5.14946
• Molar Refractivity: 156.7779 cm^3
• Polarizability: 60.56189 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.72
• LOG S: -6.84
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7