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

C14H11ClN4O2 — CID 106766043

IUPAC1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide
SMILESCc1noc(CNC(=O)c2cnc(Cl)c3ccccc23)n1
InChIInChI=1S/C14H11ClN4O2/c1-8-18-12(21-19-8)7-17-14(20)11-6-16-13(15)10-5-3-2-4-9(10)11/h2-6H,7H2,1H3,(H,17,20)
InChIKeyLDMXIGJOVNRAPD-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.51
Rot. Bonds3

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

1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide (PubChem CID 106766043) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide
PubChem CID106766043
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide
SMILESCc1noc(CNC(=O)c2cnc(Cl)c3ccccc23)n1
InChIInChI=1S/C14H11ClN4O2/c1-8-18-12(21-19-8)7-17-14(20)11-6-16-13(15)10-5-3-2-4-9(10)11/h2-6H,7H2,1H3,(H,17,20)
InChIKeyLDMXIGJOVNRAPD-UHFFFAOYSA-N
XLogP2.51
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 113331710
1-chloro-N-(furan-2-ylmethyl)isoquinoline-4-carboxamide
CID 106765838
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
5-amino-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-2-carboxamide
CID 81316418
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412
2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733138
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130
3-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-2-carboxamide
CID 107518684
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
2-fluoro-6-hydroxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 104917845
3-chloro-6-(ethylamino)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-2-carboxamide
CID 62178076

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide (CID 106766043) is 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide is Cc1noc(CNC(=O)c2cnc(Cl)c3ccccc23)n1.
What is the InChIKey of 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide?
The InChIKey is LDMXIGJOVNRAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-8-18-12(21-19-8)7-17-14(20)11-6-16-13(15)10-5-3-2-4-9(10)11/h2-6H,7H2,1H3,(H,17,20).
What are the key properties of 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide?
1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide has a molecular weight of 302.72 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 106766043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).