(1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate

C23H21N3O5 — CID 91054454

About (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 91054454) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate
• PubChem CID: 91054454
• Molecular Formula: C23H21N3O5
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.15
• IUPAC Name: (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate
• SMILES: Cc1nc2c(O)c(CCC(=O)c3ccccc3)c(C(=O)OC3(C(N)=O)C=C3)cn2c1C
• InChI: InChI=1S/C23H21N3O5/c1-13-14(2)26-12-17(21(29)31-23(10-11-23)22(24)30)16(19(28)20(26)25-13)8-9-18(27)15-6-4-3-5-7-15/h3-7,10-12,28H,8-9H2,1-2H3,(H2,24,30)
• InChIKey: HJYDFQAIKNMIJU-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate?

The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate (CID 91054454) is (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate.

What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate?

The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate is Cc1nc2c(O)c(CCC(=O)c3ccccc3)c(C(=O)OC3(C(N)=O)C=C3)cn2c1C.

What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate?

The InChIKey is HJYDFQAIKNMIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13-14(2)26-12-17(21(29)31-23(10-11-23)22(24)30)16(19(28)20(26)25-13)8-9-18(27)15-6-4-3-5-7-15/h3-7,10-12,28H,8-9H2,1-2H3,(H2,24,30).

What are the key properties of (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate?

(1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoylcycloprop-2-en-1-yl) 8-hydroxy-2,3-dimethyl-7-(3-oxo-3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 91054454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).