N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 698669
• Molecular Formular: C31H31N3O4S
• Molecular Mass: 541.66054
• Monoisotopic Mass: 541.20352749
• SMILES: c1(c(CN(C(=O)c2sccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1cccs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31N3O4S/c35-25-8-10-33(11-9-25)30-24(15-23-14-21-3-1-4-22(21)16-26(23)32-30)18-34(31(36)29-5-2-12-39-29)17-20-6-7-27-28(13-20)38-19-37-27/h2,5-7,12-16,25,35H,1,3-4,8-11,17-19H2
• InChIKey: JANPXJRIOZGJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.890875
• LogD (pH = 7.4): 5.4279175
• Log P: 5.4422007
• Molar Refractivity: 152.0807 cm^3
• Polarizability: 58.637646 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -5.86
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6