methyl 1-benzyl-4-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}pyrrolidine-3-carboxylate

• ChemBase ID: 45006
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(CC(C(C1)c1cc2c(nc1)n(cn2)C)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CN(CC1c1cnc2c(c1)ncn2C)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-23-13-22-18-8-15(9-21-19(18)23)16-11-24(12-17(16)20(25)26-2)10-14-6-4-3-5-7-14/h3-9,13,16-17H,10-12H2,1-2H3
• InChIKey: OZKRAZLMOBRBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-4-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-4-{3-methylimidazo[4,5-b]pyridin-6-yl}pyrrolidine-3-carboxylate
• Synonyms: Methyl 1-benzyl-4-(3-methyl-3H-imidazo-[4,5-b] pyridin-6-yl)pyrrolidine-3-carboxylate; Methyl 1-benzyl-4-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)pyrrolidine-3-carboxylate; Methyl 1-benzyl-4-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)pyrrolidine-3-carboxylate

Database IDs

• CAS Number: 1203499-27-7
• MDL Number: MFCD12922824
• PubChem SID: 162049769
• PubChem CID: 46737972

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2707442
• LogD (pH = 7.4): 0.24054605
• Log P: 2.0034869
• Molar Refractivity: 99.1662 cm^3
• Polarizability: 38.895638 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C20H22N4O2

DETAILS

Sigma Aldrich - ADE001242

Other Notes
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