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

• ChemBase ID: 222999
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C
• InChI: InChI=1S/C20H25N5O3/c1-11(2)19(26)22-12-7-8-15-14(9-12)23-18(25(15)5)16-17(28-6)13(10-24(16)4)20(27)21-3/h7-11H,1-6H3,(H,21,27)(H,22,26)
• InChIKey: JADBMWOKESQDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278909
• PubChem CID: 45490628

CALCULATED PROPERTIES

• Acid pKa: 13.126658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0935533
• LogD (pH = 7.4): 2.128917
• Log P: 2.1293893
• Molar Refractivity: 119.0025 cm^3
• Polarizability: 41.892517 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds