3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

C18H23ClN2OS — CID 170160424

IUPAC3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1ccc(N2CC(CCS(C)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H23ClN2OS/c1-12(2)14-4-5-17(16-9-20-18(19)8-15(14)16)21-10-13(11-21)6-7-23(3)22/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3
InChIKeyFPIQAEQWDWSACB-UHFFFAOYSA-N
MW350.92 g/mol
LogP4.22
Rot. Bonds5

About 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (PubChem CID 170160424) has the molecular formula C18H23ClN2OS and a molecular weight of 350.92 g/mol. Its IUPAC name is 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
PubChem CID170160424
Molecular FormulaC18H23ClN2OS
Molecular Weight350.92 g/mol
Exact Mass350.12
IUPAC Name3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1ccc(N2CC(CCS(C)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H23ClN2OS/c1-12(2)14-4-5-17(16-9-20-18(19)8-15(14)16)21-10-13(11-21)6-7-23(3)22/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3
InChIKeyFPIQAEQWDWSACB-UHFFFAOYSA-N
XLogP4.22
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
CID 166546801
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
3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170710889
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
CID 170162111
N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 174251009
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
8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine
CID 175864787
1-(6-chloro-4-propan-2-yl-2,7-naphthyridin-1-yl)-N-methylazetidin-3-amine
CID 175554443
1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile
CID 174250410

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The IUPAC name of 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (CID 170160424) is 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.
What is the SMILES notation for 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The canonical SMILES for 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is CC(C)c1ccc(N2CC(CCS(C)=O)C2)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The InChIKey is FPIQAEQWDWSACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2OS/c1-12(2)14-4-5-17(16-9-20-18(19)8-15(14)16)21-10-13(11-21)6-7-23(3)22/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3.
What are the key properties of 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline has a molecular weight of 350.92 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is sourced from PubChem (CID 170160424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).