ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate

C28H33N5O6S — CID 25001817

IUPACethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CN1CCCCC1=O
InChIInChI=1S/C28H33N5O6S/c1-2-39-28(36)23-16-22(17-29)26(30-24(23)18-33-13-7-6-10-25(33)34)32-14-11-21(12-15-32)27(35)31-40(37,38)19-20-8-4-3-5-9-20/h3-5,8-9,16,21H,2,6-7,10-15,18-19H2,1H3,(H,31,35)
InChIKeyUWJWTGQQPRVYCV-UHFFFAOYSA-N
MW567.67 g/mol
LogP2.51
Rot. Bonds9

About ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 25001817) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
PubChem CID25001817
Molecular FormulaC28H33N5O6S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CN1CCCCC1=O
InChIInChI=1S/C28H33N5O6S/c1-2-39-28(36)23-16-22(17-29)26(30-24(23)18-33-13-7-6-10-25(33)34)32-14-11-21(12-15-32)27(35)31-40(37,38)19-20-8-4-3-5-9-20/h3-5,8-9,16,21H,2,6-7,10-15,18-19H2,1H3,(H,31,35)
InChIKeyUWJWTGQQPRVYCV-UHFFFAOYSA-N
XLogP2.51
TPSA149.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate (CID 25001817) is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CN1CCCCC1=O.
What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is UWJWTGQQPRVYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-2-39-28(36)23-16-22(17-29)26(30-24(23)18-33-13-7-6-10-25(33)34)32-14-11-21(12-15-32)27(35)31-40(37,38)19-20-8-4-3-5-9-20/h3-5,8-9,16,21H,2,6-7,10-15,18-19H2,1H3,(H,31,35).
What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate?
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 567.67 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 25001817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).