ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C21H25N3O5 — CID 122452390

About ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452390) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• PubChem CID: 122452390
• Molecular Formula: C21H25N3O5
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.18
• IUPAC Name: ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC3(O)CCN(C(C)=O)CC3)c12
• InChI: InChI=1S/C21H25N3O5/c1-5-29-20(27)16-13(2)22-18-17(16)15(12-23(4)19(18)26)6-7-21(28)8-10-24(11-9-21)14(3)25/h12,22,28H,5,8-11H2,1-4H3
• InChIKey: QXRUNQKHMIUUDT-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452390) is ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC3(O)CCN(C(C)=O)CC3)c12.

What is the InChIKey of ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The InChIKey is QXRUNQKHMIUUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-5-29-20(27)16-13(2)22-18-17(16)15(12-23(4)19(18)26)6-7-21(28)8-10-24(11-9-21)14(3)25/h12,22,28H,5,8-11H2,1-4H3.

What are the key properties of ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).