3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

C21H22N2O2 — CID 58452244

IUPAC3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N2O2/c1-13-2-4-15(5-3-13)18(12-16-8-11-20(24)22-16)19-10-9-17(14-6-7-14)21(25)23-19/h2-5,9-10,12,14,16H,6-8,11H2,1H3,(H,22,24)(H,23,25)/b18-12+/t16-/m1/s1
InChIKeyBKJMMNBGXROLSV-YAJBTMAUSA-N
MW334.42 g/mol
LogP3.27
Rot. Bonds4

About 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 58452244) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID58452244
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N2O2/c1-13-2-4-15(5-3-13)18(12-16-8-11-20(24)22-16)19-10-9-17(14-6-7-14)21(25)23-19/h2-5,9-10,12,14,16H,6-8,11H2,1H3,(H,22,24)(H,23,25)/b18-12+/t16-/m1/s1
InChIKeyBKJMMNBGXROLSV-YAJBTMAUSA-N
XLogP3.27
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 58452244) is 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is Cc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is BKJMMNBGXROLSV-YAJBTMAUSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-13-2-4-15(5-3-13)18(12-16-8-11-20(24)22-16)19-10-9-17(14-6-7-14)21(25)23-19/h2-5,9-10,12,14,16H,6-8,11H2,1H3,(H,22,24)(H,23,25)/b18-12+/t16-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 334.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(E)-1-(4-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 58452244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).