3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline

C17H21ClN2O2S — CID 170710889

IUPAC3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1ccc(N2C[C@H](S(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C17H21ClN2O2S/c1-10(2)12-5-6-15(14-8-19-17(18)7-13(12)14)20-9-16(11(20)3)23(4,21)22/h5-8,10-11,16H,9H2,1-4H3/t11-,16+/m1/s1
InChIKeyDYGROTKFIXMEPD-BZNIZROVSA-N
MW352.89 g/mol
LogP3.63
Rot. Bonds3

About 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline

3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline (PubChem CID 170710889) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline
PubChem CID170710889
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1ccc(N2C[C@H](S(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C17H21ClN2O2S/c1-10(2)12-5-6-15(14-8-19-17(18)7-13(12)14)20-9-16(11(20)3)23(4,21)22/h5-8,10-11,16H,9H2,1-4H3/t11-,16+/m1/s1
InChIKeyDYGROTKFIXMEPD-BZNIZROVSA-N
XLogP3.63
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 170710865
3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline
CID 166550102
3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156538673
N-[(2R,3S)-1-(7-chloro-1-propan-2-yl-2,6-naphthyridin-4-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide
CID 169186593
3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
CID 166465651
N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide
CID 177079471
3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170160424
(2R,3R)-1-(6-chloro-4-propan-2-yl-2,7-naphthyridin-1-yl)-2-methylazetidin-3-ol
CID 166547316
1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine
CID 170049773
3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
CID 166546801
(2S,4R)-2-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550522
(4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one
CID 167440705

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline?
The IUPAC name of 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline (CID 170710889) is 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline.
What is the SMILES notation for 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline?
The canonical SMILES for 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline is CC(C)c1ccc(N2C[C@H](S(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline?
The InChIKey is DYGROTKFIXMEPD-BZNIZROVSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-10(2)12-5-6-15(14-8-19-17(18)7-13(12)14)20-9-16(11(20)3)23(4,21)22/h5-8,10-11,16H,9H2,1-4H3/t11-,16+/m1/s1.
What are the key properties of 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline?
3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline has a molecular weight of 352.89 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline is sourced from PubChem (CID 170710889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).