ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C20H21N3O5 — CID 122452305

About ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452305) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• PubChem CID: 122452305
• Molecular Formula: C20H21N3O5
• Molecular Weight: 383.40 g/mol
• Exact Mass: 383.15
• IUPAC Name: ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-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#C[C@@](C)(O)c3cc(C)no3)c12
• InChI: InChI=1S/C20H21N3O5/c1-6-27-19(25)15-12(3)21-17-16(15)13(10-23(5)18(17)24)7-8-20(4,26)14-9-11(2)22-28-14/h9-10,21,26H,6H2,1-5H3/t20-/m1/s1
• InChIKey: SNBKQGRTKUHJJM-HXUWFJFHSA-N
• XLogP: 1.91
• TPSA: 110.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.40
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
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 ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452305) is ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-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#C[C@@](C)(O)c3cc(C)no3)c12.

What is the InChIKey of ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The InChIKey is SNBKQGRTKUHJJM-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-6-27-19(25)15-12(3)21-17-16(15)13(10-23(5)18(17)24)7-8-20(4,26)14-9-11(2)22-28-14/h9-10,21,26H,6H2,1-5H3/t20-/m1/s1.

What are the key properties of ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).