methyl 4-(methylsulfanyl)-2-({[2-(pyridin-3-ylmethoxy)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)butanoate

• ChemBase ID: 738164
• Molecular Formular: C25H29N3O3S
• Molecular Mass: 451.58106
• Monoisotopic Mass: 451.1929628
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CNC(C(=O)OC)CCSC)OCc1cnccc1
• Canonical SMILES: CSCCC(C(=O)OC)NCc1cc2cc3CCCc3cc2nc1OCc1cccnc1
• InChI: InChI=1S/C25H29N3O3S/c1-30-25(29)22(8-10-32-2)27-15-21-12-20-11-18-6-3-7-19(18)13-23(20)28-24(21)31-16-17-5-4-9-26-14-17/h4-5,9,11-14,22,27H,3,6-8,10,15-16H2,1-2H3
• InChIKey: BNABLVJTIAMHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylsulfanyl)-2-({[2-(pyridin-3-ylmethoxy)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)butanoate
• IUPAC Traditional name: methyl 4-(methylsulfanyl)-2-({[2-(pyridin-3-ylmethoxy)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)butanoate
• Synonyms: methyl N-{[2-(3-pyridinylmethoxy)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}methioninate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2002983
• LogD (pH = 7.4): 4.480085
• Log P: 4.484592
• Molar Refractivity: 127.7772 cm^3
• Polarizability: 51.03608 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -6.29
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 9