ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate

C26H29N3O4 — CID 123644834

About ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate

ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate (PubChem CID 123644834) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate
• PubChem CID: 123644834
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate
• SMILES: CCOC(=O)c1nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)nc2c1CC(C)(C)CC2
• InChI: InChI=1S/C26H29N3O4/c1-5-33-23(30)21-19-16-25(2,3)11-10-20(19)27-22(28-21)18-8-6-7-17(15-18)9-12-26(32)13-14-29(4)24(26)31/h6-8,15,32H,5,10-11,13-14,16H2,1-4H3
• InChIKey: JHNQVZYSKNVVOG-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
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 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate?

The IUPAC name of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate (CID 123644834) is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate.

What is the SMILES notation for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate?

The canonical SMILES for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate is CCOC(=O)c1nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)nc2c1CC(C)(C)CC2.

What is the InChIKey of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate?

The InChIKey is JHNQVZYSKNVVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-5-33-23(30)21-19-16-25(2,3)11-10-20(19)27-22(28-21)18-8-6-7-17(15-18)9-12-26(32)13-14-29(4)24(26)31/h6-8,15,32H,5,10-11,13-14,16H2,1-4H3.

What are the key properties of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate?

ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate is sourced from PubChem (CID 123644834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).