3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol

C15H17ClN2O3S — CID 166465889

IUPAC3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol
SMILESC[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(O)c2cc(Cl)ncc12
InChIInChI=1S/C15H17ClN2O3S/c1-9-10(8-22(2,20)21)7-18(9)13-3-4-14(19)11-5-15(16)17-6-12(11)13/h3-6,9-10,19H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDLHJJXWLEBZQLG-NXEZZACHSA-N
MW340.83 g/mol
LogP2.46
Rot. Bonds3

About 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol

3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol (PubChem CID 166465889) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol.

Molecular Properties

Compound Name3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol
PubChem CID166465889
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol
SMILESC[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(O)c2cc(Cl)ncc12
InChIInChI=1S/C15H17ClN2O3S/c1-9-10(8-22(2,20)21)7-18(9)13-3-4-14(19)11-5-15(16)17-6-12(11)13/h3-6,9-10,19H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDLHJJXWLEBZQLG-NXEZZACHSA-N
XLogP2.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol?
The IUPAC name of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol (CID 166465889) is 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol.
What is the SMILES notation for 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol?
The canonical SMILES for 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol is C[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(O)c2cc(Cl)ncc12.
What is the InChIKey of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol?
The InChIKey is DLHJJXWLEBZQLG-NXEZZACHSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-9-10(8-22(2,20)21)7-18(9)13-3-4-14(19)11-5-15(16)17-6-12(11)13/h3-6,9-10,19H,7-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol?
3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol has a molecular weight of 340.83 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-ol is sourced from PubChem (CID 166465889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).