methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate

C23H22N4O4 — CID 140729029

About methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate

methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 140729029) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 140729029
• Molecular Formula: C23H22N4O4
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.16
• IUPAC Name: methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate
• SMILES: CCn1cnc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(=O)OC)cc21
• InChI: InChI=1S/C23H22N4O4/c1-4-27-14-24-20-18(27)13-17(21(28)31-3)25-19(20)16-7-5-6-15(12-16)8-9-23(30)10-11-26(2)22(23)29/h5-7,12-14,30H,4,10-11H2,1-3H3/t23-/m0/s1
• InChIKey: GQZBCANDILUYCF-QHCPKHFHSA-N
• XLogP: 1.85
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?

The IUPAC name of methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate (CID 140729029) is methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate is CCn1cnc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(=O)OC)cc21.

What is the InChIKey of methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?

The InChIKey is GQZBCANDILUYCF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-4-27-14-24-20-18(27)13-17(21(28)31-3)25-19(20)16-7-5-6-15(12-16)8-9-23(30)10-11-26(2)22(23)29/h5-7,12-14,30H,4,10-11H2,1-3H3/t23-/m0/s1.

What are the key properties of methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate?

methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 140729029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).