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

C16H19ClN2O3S — CID 166465651

IUPAC3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
SMILESCOc1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C16H19ClN2O3S/c1-10-11(9-23(3,20)21)8-19(10)14-4-5-15(22-2)12-6-16(17)18-7-13(12)14/h4-7,10-11H,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyUIQXETUYPPXLMX-GHMZBOCLSA-N
MW354.86 g/mol
LogP2.77
Rot. Bonds4

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

3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline (PubChem CID 166465651) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is 3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline.

Molecular Properties

Compound Name3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
PubChem CID166465651
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
SMILESCOc1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C16H19ClN2O3S/c1-10-11(9-23(3,20)21)8-19(10)14-4-5-15(22-2)12-6-16(17)18-7-13(12)14/h4-7,10-11H,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyUIQXETUYPPXLMX-GHMZBOCLSA-N
XLogP2.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline?
The IUPAC name of 3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline (CID 166465651) is 3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline.
What is the SMILES notation for 3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline?
The canonical SMILES for 3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline is COc1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline?
The InChIKey is UIQXETUYPPXLMX-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-10-11(9-23(3,20)21)8-19(10)14-4-5-15(22-2)12-6-16(17)18-7-13(12)14/h4-7,10-11H,8-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of 3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline?
3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline has a molecular weight of 354.86 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline is sourced from PubChem (CID 166465651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).