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

• ChemBase ID: 520559
• Molecular Formular: C32H33N3O4S
• Molecular Mass: 555.68712
• Monoisotopic Mass: 555.21917755
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1sccc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H33N3O4S/c1-20-9-12-40-30(20)32(37)35(17-21-5-6-28-29(13-21)39-19-38-28)18-25-15-24-14-22-3-2-4-23(22)16-27(24)33-31(25)34-10-7-26(36)8-11-34/h5-6,9,12-16,26,36H,2-4,7-8,10-11,17-19H2,1H3
• InChIKey: AWMJISWOYNOAAK-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}-3-methylthiophene-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}-3-methylthiophene-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}-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.4042964
• LogD (pH = 7.4): 5.941339
• Log P: 5.9556217
• Molar Refractivity: 157.1219 cm^3
• Polarizability: 60.394733 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: 4.9
• LOG S: -7.59
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6