N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide

• ChemBase ID: 222964
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N1CCCC1)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N5O3/c1-14(2)22(29)24-15-8-9-18-17(12-15)25-21(27(18)4)19-20(31-5)16(13-26(19)3)23(30)28-10-6-7-11-28/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,24,29)
• InChIKey: UCSCQWZFCBUPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide
• IUPAC Traditional name: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}-2-methylpropanamide

Database IDs

• PubChem SID: 164278874
• PubChem CID: 45490607

CALCULATED PROPERTIES

• Acid pKa: 13.532259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.723047
• LogD (pH = 7.4): 2.7583911
• Log P: 2.7588627
• Molar Refractivity: 131.4402 cm^3
• Polarizability: 46.688347 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds