3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole

C19H19ClN4O — CID 133475197

IUPAC3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESClc1nc(N2CCC(c3noc(C4CC4)n3)CC2)cc2ccccc12
InChIInChI=1S/C19H19ClN4O/c20-17-15-4-2-1-3-14(15)11-16(21-17)24-9-7-12(8-10-24)18-22-19(25-23-18)13-5-6-13/h1-4,11-13H,5-10H2
InChIKeyLROYAEUUIUVESR-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.53
Rot. Bonds3

About 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole

3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 133475197) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID133475197
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESClc1nc(N2CCC(c3noc(C4CC4)n3)CC2)cc2ccccc12
InChIInChI=1S/C19H19ClN4O/c20-17-15-4-2-1-3-14(15)11-16(21-17)24-9-7-12(8-10-24)18-22-19(25-23-18)13-5-6-13/h1-4,11-13H,5-10H2
InChIKeyLROYAEUUIUVESR-UHFFFAOYSA-N
XLogP4.53
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-3-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-oxadiazole
CID 133475123
[2-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]quinolin-3-yl]methanol
CID 133475185
4-chloro-2-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]benzonitrile
CID 133475002
5-cyclopropyl-3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,4-oxadiazole
CID 133474987
4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 133475215
1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 30869269
1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline
CID 30756568
5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 133475245
3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-N,N-dimethylpyrazin-2-amine
CID 133475838
5-cyclopropyl-3-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1,2,4-oxadiazole
CID 133475120
5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole
CID 133475093
1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133474956

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole (CID 133475197) is 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole is Clc1nc(N2CCC(c3noc(C4CC4)n3)CC2)cc2ccccc12.
What is the InChIKey of 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is LROYAEUUIUVESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c20-17-15-4-2-1-3-14(15)11-16(21-17)24-9-7-12(8-10-24)18-22-19(25-23-18)13-5-6-13/h1-4,11-13H,5-10H2.
What are the key properties of 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole?
3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 354.84 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 133475197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).