ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate

C25H22N2O4 — CID 123592562

IUPACethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)cc2ccccc12
InChIInChI=1S/C25H22N2O4/c1-3-31-23(28)22-20-10-5-4-8-18(20)16-21(26-22)19-9-6-7-17(15-19)11-12-25(30)13-14-27(2)24(25)29/h4-10,15-16,30H,3,13-14H2,1-2H3
InChIKeyVPDCAYHYYAGARA-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.02
Rot. Bonds3

About ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate

ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate (PubChem CID 123592562) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate
PubChem CID123592562
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Nameethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)cc2ccccc12
InChIInChI=1S/C25H22N2O4/c1-3-31-23(28)22-20-10-5-4-8-18(20)16-21(26-22)19-9-6-7-17(15-19)11-12-25(30)13-14-27(2)24(25)29/h4-10,15-16,30H,3,13-14H2,1-2H3
InChIKeyVPDCAYHYYAGARA-UHFFFAOYSA-N
XLogP3.02
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate (CID 123592562) is ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate is CCOC(=O)c1nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)cc2ccccc12.
What is the InChIKey of ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate?
The InChIKey is VPDCAYHYYAGARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-31-23(28)22-20-10-5-4-8-18(20)16-21(26-22)19-9-6-7-17(15-19)11-12-25(30)13-14-27(2)24(25)29/h4-10,15-16,30H,3,13-14H2,1-2H3.
What are the key properties of ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate?
ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]isoquinoline-1-carboxylate is sourced from PubChem (CID 123592562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).