methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate

C17H23N3O4SSi — CID 102460279

IUPACmethyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@H]2[C@@H]([C@H]1C#N)N2S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C17H23N3O4SSi/c1-24-17(21)19-13-8-6-5-7-12(13)15-16(14(19)11-18)20(15)25(22,23)9-10-26(2,3)4/h5-8,14-16H,9-10H2,1-4H3/t14-,15+,16-,20?/m1/s1
InChIKeyYFKXKOQBJVFONE-DQNOFRGOSA-N
MW393.54 g/mol
LogP2.56
Rot. Bonds4

About methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate

methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate (PubChem CID 102460279) has the molecular formula C17H23N3O4SSi and a molecular weight of 393.54 g/mol. Its IUPAC name is methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate
PubChem CID102460279
Molecular FormulaC17H23N3O4SSi
Molecular Weight393.54 g/mol
Exact Mass393.12
IUPAC Namemethyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@H]2[C@@H]([C@H]1C#N)N2S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C17H23N3O4SSi/c1-24-17(21)19-13-8-6-5-7-12(13)15-16(14(19)11-18)20(15)25(22,23)9-10-26(2,3)4/h5-8,14-16H,9-10H2,1-4H3/t14-,15+,16-,20?/m1/s1
InChIKeyYFKXKOQBJVFONE-DQNOFRGOSA-N
XLogP2.56
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate?
The IUPAC name of methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate (CID 102460279) is methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate.
What is the SMILES notation for methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate?
The canonical SMILES for methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate is COC(=O)N1c2ccccc2[C@H]2[C@@H]([C@H]1C#N)N2S(=O)(=O)CC[Si](C)(C)C.
What is the InChIKey of methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate?
The InChIKey is YFKXKOQBJVFONE-DQNOFRGOSA-N. The full InChI is InChI=1S/C17H23N3O4SSi/c1-24-17(21)19-13-8-6-5-7-12(13)15-16(14(19)11-18)20(15)25(22,23)9-10-26(2,3)4/h5-8,14-16H,9-10H2,1-4H3/t14-,15+,16-,20?/m1/s1.
What are the key properties of methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate?
methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate has a molecular weight of 393.54 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate is sourced from PubChem (CID 102460279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).