[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C22H20N2O4 — CID 71884934

IUPAC[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESN#Cc1ccc(N2CCC(OC(=O)c3cc4c(cc3O)CCCC4)C2=O)cc1
InChIInChI=1S/C22H20N2O4/c23-13-14-5-7-17(8-6-14)24-10-9-20(21(24)26)28-22(27)18-11-15-3-1-2-4-16(15)12-19(18)25/h5-8,11-12,20,25H,1-4,9-10H2
InChIKeyCNBJAQXMWLZYAU-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.10
Rot. Bonds3

About [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate

[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 71884934) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID71884934
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESN#Cc1ccc(N2CCC(OC(=O)c3cc4c(cc3O)CCCC4)C2=O)cc1
InChIInChI=1S/C22H20N2O4/c23-13-14-5-7-17(8-6-14)24-10-9-20(21(24)26)28-22(27)18-11-15-3-1-2-4-16(15)12-19(18)25/h5-8,11-12,20,25H,1-4,9-10H2
InChIKeyCNBJAQXMWLZYAU-UHFFFAOYSA-N
XLogP3.10
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 71884934) is [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate is N#Cc1ccc(N2CCC(OC(=O)c3cc4c(cc3O)CCCC4)C2=O)cc1.
What is the InChIKey of [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is CNBJAQXMWLZYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c23-13-14-5-7-17(8-6-14)24-10-9-20(21(24)26)28-22(27)18-11-15-3-1-2-4-16(15)12-19(18)25/h5-8,11-12,20,25H,1-4,9-10H2.
What are the key properties of [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 71884934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).