3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase ID: 746267
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCCCn1nc(cc1C)C)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNCCCn2nc(cc2C)C)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C24H30N4O/c1-4-10-27-23-15-20-8-5-7-19(20)13-21(23)14-22(24(27)29)16-25-9-6-11-28-18(3)12-17(2)26-28/h4,12-15,25H,1,5-11,16H2,2-3H3
• InChIKey: YUVMIHMGNCSGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC Traditional name: 3-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)-1-(prop-2-en-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• Synonyms: 1-allyl-3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18758802
• LogD (pH = 7.4): 1.6062176
• Log P: 3.2610939
• Molar Refractivity: 130.6019 cm^3
• Polarizability: 44.821487 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -6.08
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 8