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

C17H19N3O3 — CID 14457639

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

methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 14457639) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 14457639
• Molecular Formula: C17H19N3O3
• Molecular Weight: 313.36 g/mol
• Exact Mass: 313.14
• IUPAC Name: methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(C)=O
• InChI: InChI=1S/C17H19N3O3/c1-12(21)20-10-16-14(8-15(20)17(22)23-2)18-11-19(16)9-13-6-4-3-5-7-13/h3-7,11,15H,8-10H2,1-2H3/t15-/m0/s1
• InChIKey: BDYHZPNFESVBDI-HNNXBMFYSA-N
• XLogP: 1.38
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.36
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 14457639) is methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

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

The canonical SMILES for methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(C)=O.

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

The InChIKey is BDYHZPNFESVBDI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12(21)20-10-16-14(8-15(20)17(22)23-2)18-11-19(16)9-13-6-4-3-5-7-13/h3-7,11,15H,8-10H2,1-2H3/t15-/m0/s1.

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

methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 14457639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).