methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C23H32N6O4 — CID 71521689

About methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 71521689) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 71521689
• Molecular Formula: C23H32N6O4
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.25
• IUPAC Name: methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(n2c(=O)n(Cc3nc(C)c(C)n3CCCCO)c3cnccc32)CC1
• InChI: InChI=1S/C23H32N6O4/c1-16-17(2)27(10-4-5-13-30)21(25-16)15-28-20-14-24-9-6-19(20)29(22(28)31)18-7-11-26(12-8-18)23(32)33-3/h6,9,14,18,30H,4-5,7-8,10-13,15H2,1-3H3
• InChIKey: AAAPJPRRMCROHP-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 107.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 71521689) is methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2c(=O)n(Cc3nc(C)c(C)n3CCCCO)c3cnccc32)CC1.

What is the InChIKey of methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is AAAPJPRRMCROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-16-17(2)27(10-4-5-13-30)21(25-16)15-28-20-14-24-9-6-19(20)29(22(28)31)18-7-11-26(12-8-18)23(32)33-3/h6,9,14,18,30H,4-5,7-8,10-13,15H2,1-3H3.

What are the key properties of methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[1-(4-hydroxybutyl)-4,5-dimethylimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71521689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).