ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide

C46H39N7O7 — CID 159770013

About ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide

ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide (PubChem CID 159770013) has the molecular formula C46H39N7O7 and a molecular weight of 801.86 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide
• PubChem CID: 159770013
• Molecular Formula: C46H39N7O7
• Molecular Weight: 801.86 g/mol
• Exact Mass: 801.29
• IUPAC Name: ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide
• SMILES: CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc2ccccc12.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccccc4n3)c2)C1=O
• InChI: InChI=1S/C24H21N3O4.C22H18N4O3/c1-3-31-22(28)20-18-9-4-5-10-19(18)25-21(26-20)17-8-6-7-16(15-17)11-12-24(30)13-14-27(2)23(24)29;1-26-12-11-22(29,21(26)28)10-9-14-5-4-6-15(13-14)20-24-17-8-3-2-7-16(17)18(25-20)19(23)27/h4-10,15,30H,3,13-14H2,1-2H3;2-8,13,29H,11-12H2,1H3,(H2,23,27)/t24-;22-/m00/s1
• InChIKey: NFZMKOLQNSBBSO-YCBRDRRGSA-N
• XLogP: 3.76
• TPSA: 202.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.86
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide?

The IUPAC name of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide (CID 159770013) is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide.

What is the SMILES notation for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide?

The canonical SMILES for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc2ccccc12.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccccc4n3)c2)C1=O.

What is the InChIKey of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide?

The InChIKey is NFZMKOLQNSBBSO-YCBRDRRGSA-N. The full InChI is InChI=1S/C24H21N3O4.C22H18N4O3/c1-3-31-22(28)20-18-9-4-5-10-19(18)25-21(26-20)17-8-6-7-16(15-17)11-12-24(30)13-14-27(2)23(24)29;1-26-12-11-22(29,21(26)28)10-9-14-5-4-6-15(13-14)20-24-17-8-3-2-7-16(17)18(25-20)19(23)27/h4-10,15,30H,3,13-14H2,1-2H3;2-8,13,29H,11-12H2,1H3,(H2,23,27)/t24-;22-/m00/s1.

What are the key properties of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide?

ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide has a molecular weight of 801.86 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide is sourced from PubChem (CID 159770013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).