methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C20H18ClN3O4 — CID 74507982

About methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 74507982) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 74507982
• Molecular Formula: C20H18ClN3O4
• Molecular Weight: 399.83 g/mol
• Exact Mass: 399.10
• IUPAC Name: methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
• SMILES: COC(=O)C1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccco1
• InChI: InChI=1S/C20H18ClN3O4/c1-27-20(26)16-9-15-17(11-24(16)19(25)18-3-2-8-28-18)23(12-22-15)10-13-4-6-14(21)7-5-13/h2-8,12,16H,9-11H2,1H3
• InChIKey: IAYFFPGXRYANDD-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 77.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.83
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

The IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 74507982) is methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)C1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccco1.

What is the InChIKey of methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

The InChIKey is IAYFFPGXRYANDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-27-20(26)16-9-15-17(11-24(16)19(25)18-3-2-8-28-18)23(12-22-15)10-13-4-6-14(21)7-5-13/h2-8,12,16H,9-11H2,1H3.

What are the key properties of methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?

methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 74507982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).