1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide

C13H9ClN4O2 — CID 106766417

IUPAC1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide
SMILESCc1nnc(NC(=O)c2cnc(Cl)c3ccccc23)o1
InChIInChI=1S/C13H9ClN4O2/c1-7-17-18-13(20-7)16-12(19)10-6-15-11(14)9-5-3-2-4-8(9)10/h2-6H,1H3,(H,16,18,19)
InChIKeyGPLUBBPXFHPLAA-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.83
Rot. Bonds2

About 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide

1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide (PubChem CID 106766417) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide
PubChem CID106766417
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide
SMILESCc1nnc(NC(=O)c2cnc(Cl)c3ccccc23)o1
InChIInChI=1S/C13H9ClN4O2/c1-7-17-18-13(20-7)16-12(19)10-6-15-11(14)9-5-3-2-4-8(9)10/h2-6H,1H3,(H,16,18,19)
InChIKeyGPLUBBPXFHPLAA-UHFFFAOYSA-N
XLogP2.83
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)pyridine-3-carboxamide
CID 115569525
N-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indole-3-carboxamide
CID 115572262
1-chloro-N-(2-methyl-3-pyridinyl)isoquinoline-4-carboxamide
CID 106766261
1-chloro-N-(2-hydroxyphenyl)isoquinoline-4-carboxamide
CID 106833830
1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide
CID 106831970
1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide
CID 106766455
1-(1-chloroisoquinolin-4-yl)ethanone
CID 53402377
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
2,6-dihydroxy-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 107689655
3-amino-N-(5-methyl-1,3,4-oxadiazol-2-yl)pyridine-4-carboxamide
CID 105071356
2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-nitropyridine-4-carboxamide
CID 114089801
1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide
CID 106766369

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide (CID 106766417) is 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide is Cc1nnc(NC(=O)c2cnc(Cl)c3ccccc23)o1.
What is the InChIKey of 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide?
The InChIKey is GPLUBBPXFHPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c1-7-17-18-13(20-7)16-12(19)10-6-15-11(14)9-5-3-2-4-8(9)10/h2-6H,1H3,(H,16,18,19).
What are the key properties of 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide?
1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide has a molecular weight of 288.69 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).