methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C21H27N3O3 — CID 74443176

About methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 74443176) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 74443176
• Molecular Formula: C21H27N3O3
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.21
• IUPAC Name: methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
• SMILES: COC(=O)C1Cc2ncn(Cc3ccccc3)c2CN1C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)11-19(25)24-13-18-16(10-17(24)20(26)27-4)22-14-23(18)12-15-8-6-5-7-9-15/h5-9,14,17H,10-13H2,1-4H3
• InChIKey: BECRAVWNHCAVMK-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

The IUPAC name of methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 74443176) is methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)C1Cc2ncn(Cc3ccccc3)c2CN1C(=O)CC(C)(C)C.

What is the InChIKey of methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

The InChIKey is BECRAVWNHCAVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)11-19(25)24-13-18-16(10-17(24)20(26)27-4)22-14-23(18)12-15-8-6-5-7-9-15/h5-9,14,17H,10-13H2,1-4H3.

What are the key properties of methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 74443176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).