ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate

C28H30N4O5 — CID 140668605

About ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate

ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate (PubChem CID 140668605) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate
• PubChem CID: 140668605
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2cc(CN3CCOCC3)ccn12
• InChI: InChI=1S/C28H30N4O5/c1-3-37-26(33)25-29-24(23-18-21(8-11-32(23)25)19-31-13-15-36-16-14-31)22-6-4-5-20(17-22)7-9-28(35)10-12-30(2)27(28)34/h4-6,8,11,17-18,35H,3,10,12-16,19H2,1-2H3/t28-/m0/s1
• InChIKey: NAACFVKYVHSCFJ-NDEPHWFRSA-N
• XLogP: 1.95
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate?

The IUPAC name of ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate (CID 140668605) is ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2cc(CN3CCOCC3)ccn12.

What is the InChIKey of ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate?

The InChIKey is NAACFVKYVHSCFJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-3-37-26(33)25-29-24(23-18-21(8-11-32(23)25)19-31-13-15-36-16-14-31)22-6-4-5-20(17-22)7-9-28(35)10-12-30(2)27(28)34/h4-6,8,11,17-18,35H,3,10,12-16,19H2,1-2H3/t28-/m0/s1.

What are the key properties of ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate?

ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 140668605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).