3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline

C18H20ClN5 — CID 166546801

IUPAC3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
SMILESCC(C)c1ccc(N2CC(Cn3ccnn3)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H20ClN5/c1-12(2)14-3-4-17(16-8-20-18(19)7-15(14)16)23-9-13(10-23)11-24-6-5-21-22-24/h3-8,12-13H,9-11H2,1-2H3
InChIKeyTXSNWWGSQRICKS-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.74
Rot. Bonds4

About 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline

3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline (PubChem CID 166546801) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
PubChem CID166546801
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
SMILESCC(C)c1ccc(N2CC(Cn3ccnn3)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H20ClN5/c1-12(2)14-3-4-17(16-8-20-18(19)7-15(14)16)23-9-13(10-23)11-24-6-5-21-22-24/h3-8,12-13H,9-11H2,1-2H3
InChIKeyTXSNWWGSQRICKS-UHFFFAOYSA-N
XLogP3.74
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.74
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

3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156538673
3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170160424
3-chloro-5-propan-2-yl-8-[2-(triazol-1-yl)ethoxy]isoquinoline
CID 166549898
1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine
CID 170049773
N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide
CID 177079471
4-[3-(triazol-1-ylmethyl)azetidin-1-yl]pyridine
CID 126856842
3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156802213
3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170710889
1-(6-chloro-4-propan-2-yl-2,7-naphthyridin-1-yl)-N-methylazetidin-3-amine
CID 175554443
8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine
CID 175864787
6-chloro-1-(3,4-difluoropyrrolidin-1-yl)-4-propan-2-yl-2,7-naphthyridine
CID 167277006
6-chloro-1-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-propan-2-yl-2,7-naphthyridine
CID 166546989

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline?
The IUPAC name of 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline (CID 166546801) is 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline.
What is the SMILES notation for 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline?
The canonical SMILES for 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline is CC(C)c1ccc(N2CC(Cn3ccnn3)C2)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline?
The InChIKey is TXSNWWGSQRICKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-12(2)14-3-4-17(16-8-20-18(19)7-15(14)16)23-9-13(10-23)11-24-6-5-21-22-24/h3-8,12-13H,9-11H2,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline?
3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline has a molecular weight of 341.85 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline is sourced from PubChem (CID 166546801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).