4-methoxy-1-methyl-5-[1-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-2-yl]-N-(propan-2-yl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 222994
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)NC(C)C
• InChI: InChI=1S/C22H29N5O3/c1-12(2)21(28)24-14-8-9-17-16(10-14)25-20(27(17)6)18-19(30-7)15(11-26(18)5)22(29)23-13(3)4/h8-13H,1-7H3,(H,23,29)(H,24,28)
• InChIKey: ZPBIAEAUTOIXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-methyl-5-[1-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-2-yl]-N-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-isopropyl-4-methoxy-1-methyl-5-[1-methyl-5-(2-methylpropanamido)-1,3-benzodiazol-2-yl]pyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278904
• PubChem CID: 45490624

CALCULATED PROPERTIES

• Acid pKa: 13.243691
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8669398
• LogD (pH = 7.4): 2.9023001
• Log P: 2.9027722
• Molar Refractivity: 128.1699 cm^3
• Polarizability: 45.57548 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds