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

C21H31ClN2O4SSi — CID 166465866

IUPAC2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(OCOCC[Si](C)(C)C)c2cc(Cl)ncc12
InChIInChI=1S/C21H31ClN2O4SSi/c1-15-16(13-29(2,25)26)12-24(15)19-6-7-20(17-10-21(22)23-11-18(17)19)28-14-27-8-9-30(3,4)5/h6-7,10-11,15-16H,8-9,12-14H2,1-5H3/t15-,16-/m1/s1
InChIKeyKFTNBNXWPLRYNH-HZPDHXFCSA-N
MW471.10 g/mol
LogP4.45
Rot. Bonds9

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

2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 166465866) has the molecular formula C21H31ClN2O4SSi and a molecular weight of 471.10 g/mol. Its IUPAC name is 2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane
PubChem CID166465866
Molecular FormulaC21H31ClN2O4SSi
Molecular Weight471.10 g/mol
Exact Mass470.15
IUPAC Name2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(OCOCC[Si](C)(C)C)c2cc(Cl)ncc12
InChIInChI=1S/C21H31ClN2O4SSi/c1-15-16(13-29(2,25)26)12-24(15)19-6-7-20(17-10-21(22)23-11-18(17)19)28-14-27-8-9-30(3,4)5/h6-7,10-11,15-16H,8-9,12-14H2,1-5H3/t15-,16-/m1/s1
InChIKeyKFTNBNXWPLRYNH-HZPDHXFCSA-N
XLogP4.45
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.10
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane (CID 166465866) is 2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane is C[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(OCOCC[Si](C)(C)C)c2cc(Cl)ncc12.
What is the InChIKey of 2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is KFTNBNXWPLRYNH-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H31ClN2O4SSi/c1-15-16(13-29(2,25)26)12-24(15)19-6-7-20(17-10-21(22)23-11-18(17)19)28-14-27-8-9-30(3,4)5/h6-7,10-11,15-16H,8-9,12-14H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of 2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane?
2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 471.10 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 166465866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).