5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide

C17H24ClN3O2 — CID 56720813

IUPAC5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC/C=C(\C)CN1CCC(CNC(=O)c2c[nH]c(=O)c(Cl)c2)C1
InChIInChI=1S/C17H24ClN3O2/c1-3-4-12(2)10-21-6-5-13(11-21)8-19-16(22)14-7-15(18)17(23)20-9-14/h4,7,9,13H,3,5-6,8,10-11H2,1-2H3,(H,19,22)(H,20,23)/b12-4+
InChIKeyMPXLFQORXOOISN-UUILKARUSA-N
MW337.85 g/mol
LogP2.44
Rot. Bonds6

About 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide

5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 56720813) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID56720813
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC/C=C(\C)CN1CCC(CNC(=O)c2c[nH]c(=O)c(Cl)c2)C1
InChIInChI=1S/C17H24ClN3O2/c1-3-4-12(2)10-21-6-5-13(11-21)8-19-16(22)14-7-15(18)17(23)20-9-14/h4,7,9,13H,3,5-6,8,10-11H2,1-2H3,(H,19,22)(H,20,23)/b12-4+
InChIKeyMPXLFQORXOOISN-UUILKARUSA-N
XLogP2.44
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide (CID 56720813) is 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide is CC/C=C(\C)CN1CCC(CNC(=O)c2c[nH]c(=O)c(Cl)c2)C1.
What is the InChIKey of 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is MPXLFQORXOOISN-UUILKARUSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-3-4-12(2)10-21-6-5-13(11-21)8-19-16(22)14-7-15(18)17(23)20-9-14/h4,7,9,13H,3,5-6,8,10-11H2,1-2H3,(H,19,22)(H,20,23)/b12-4+.
What are the key properties of 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide?
5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 337.85 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[(E)-2-methylpent-2-enyl]pyrrolidin-3-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 56720813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).