1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide

C14H12ClN3O2 — CID 106834451

IUPAC1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide
SMILESO=C1CC(NC(=O)c2cnc(Cl)c3ccccc23)CN1
InChIInChI=1S/C14H12ClN3O2/c15-13-10-4-2-1-3-9(10)11(7-17-13)14(20)18-8-5-12(19)16-6-8/h1-4,7-8H,5-6H2,(H,16,19)(H,18,20)
InChIKeyICIHVGCVFZTENE-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.51
Rot. Bonds2

About 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide

1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide (PubChem CID 106834451) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide
PubChem CID106834451
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide
SMILESO=C1CC(NC(=O)c2cnc(Cl)c3ccccc23)CN1
InChIInChI=1S/C14H12ClN3O2/c15-13-10-4-2-1-3-9(10)11(7-17-13)14(20)18-8-5-12(19)16-6-8/h1-4,7-8H,5-6H2,(H,16,19)(H,18,20)
InChIKeyICIHVGCVFZTENE-UHFFFAOYSA-N
XLogP1.51
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide (CID 106834451) is 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide is O=C1CC(NC(=O)c2cnc(Cl)c3ccccc23)CN1.
What is the InChIKey of 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide?
The InChIKey is ICIHVGCVFZTENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c15-13-10-4-2-1-3-9(10)11(7-17-13)14(20)18-8-5-12(19)16-6-8/h1-4,7-8H,5-6H2,(H,16,19)(H,18,20).
What are the key properties of 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide?
1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide has a molecular weight of 289.72 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(5-oxopyrrolidin-3-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106834451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).