ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate

C24H24N2O4 — CID 123465074

IUPACethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(c(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)n1)CCC2
InChIInChI=1S/C24H24N2O4/c1-3-30-22(27)20-15-17-7-5-9-19(17)21(25-20)18-8-4-6-16(14-18)10-11-24(29)12-13-26(2)23(24)28/h4,6,8,14-15,29H,3,5,7,9,12-13H2,1-2H3
InChIKeySQCZGFSTLBEDIV-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.36
Rot. Bonds3

About ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate

ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate (PubChem CID 123465074) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate
PubChem CID123465074
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Nameethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(c(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)n1)CCC2
InChIInChI=1S/C24H24N2O4/c1-3-30-22(27)20-15-17-7-5-9-19(17)21(25-20)18-8-4-6-16(14-18)10-11-24(29)12-13-26(2)23(24)28/h4,6,8,14-15,29H,3,5,7,9,12-13H2,1-2H3
InChIKeySQCZGFSTLBEDIV-UHFFFAOYSA-N
XLogP2.36
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.36
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 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate (CID 123465074) is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate is CCOC(=O)c1cc2c(c(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)n1)CCC2.
What is the InChIKey of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate?
The InChIKey is SQCZGFSTLBEDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-3-30-22(27)20-15-17-7-5-9-19(17)21(25-20)18-8-4-6-16(14-18)10-11-24(29)12-13-26(2)23(24)28/h4,6,8,14-15,29H,3,5,7,9,12-13H2,1-2H3.
What are the key properties of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate?
ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate is sourced from PubChem (CID 123465074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).