methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-[(quinoxalin-5-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 506982
• Molecular Formular: C32H32N6O4
• Molecular Mass: 564.63428
• Monoisotopic Mass: 564.24850353
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c2nccnc2ccc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cccc2c1nccn2
• InChI: InChI=1S/C32H32N6O4/c1-41-32(40)29-28(37-31(39)23-12-16-42-20-23)25-17-24(35-18-22-10-5-11-26-27(22)34-14-13-33-26)19-36-30(25)38(29)15-6-9-21-7-3-2-4-8-21/h2-5,7-8,10-11,13-14,17,19,23,35H,6,9,12,15-16,18,20H2,1H3,(H,37,39)
• InChIKey: CLGNELBMTZADBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-[(quinoxalin-5-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-[(quinoxalin-5-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(3-phenylpropyl)-5-[(5-quinoxalinylmethyl)amino]-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247421
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.3615255
• LogD (pH = 7.4): 4.3696294
• Log P: 4.3697934
• Molar Refractivity: 160.7658 cm^3
• Polarizability: 62.033855 Å^3
• Polar Surface Area: 120.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.6
• LOG S: -8.08
• Polar Surface Area: 120.26 Å^2
• Rotatable Bonds: 10