ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

C30H39N5O6SSi — CID 69168281

IUPACethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc([Si](C)(C)C)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C30H39N5O6SSi/c1-5-41-30(38)25-17-23(18-31)28(32-26(25)19-35-14-6-7-27(35)36)34-15-12-22(13-16-34)29(37)33-42(39,40)20-21-8-10-24(11-9-21)43(2,3)4/h8-11,17,22H,5-7,12-16,19-20H2,1-4H3,(H,33,37)
InChIKeyQWJLMVIBIFEGDT-UHFFFAOYSA-N
MW625.82 g/mol
LogP2.66
Rot. Bonds10

About ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 69168281) has the molecular formula C30H39N5O6SSi and a molecular weight of 625.82 g/mol. Its IUPAC name is ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID69168281
Molecular FormulaC30H39N5O6SSi
Molecular Weight625.82 g/mol
Exact Mass625.24
IUPAC Nameethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc([Si](C)(C)C)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C30H39N5O6SSi/c1-5-41-30(38)25-17-23(18-31)28(32-26(25)19-35-14-6-7-27(35)36)34-15-12-22(13-16-34)29(37)33-42(39,40)20-21-8-10-24(11-9-21)43(2,3)4/h8-11,17,22H,5-7,12-16,19-20H2,1-4H3,(H,33,37)
InChIKeyQWJLMVIBIFEGDT-UHFFFAOYSA-N
XLogP2.66
TPSA149.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.82
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (CID 69168281) is ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc([Si](C)(C)C)cc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is QWJLMVIBIFEGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O6SSi/c1-5-41-30(38)25-17-23(18-31)28(32-26(25)19-35-14-6-7-27(35)36)34-15-12-22(13-16-34)29(37)33-42(39,40)20-21-8-10-24(11-9-21)43(2,3)4/h8-11,17,22H,5-7,12-16,19-20H2,1-4H3,(H,33,37).
What are the key properties of ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 625.82 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 69168281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).