ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate

C25H28N4O6S — CID 68598855

IUPACethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate
SMILESC=CCN(C(=O)C1CCN(c2[nH]c(=O)c(C(=O)OCC)cc2C#N)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H28N4O6S/c1-3-12-29(36(33,34)17-18-8-6-5-7-9-18)24(31)19-10-13-28(14-11-19)22-20(16-26)15-21(23(30)27-22)25(32)35-4-2/h3,5-9,15,19H,1,4,10-14,17H2,2H3,(H,27,30)
InChIKeyQKOLZTNLTQIAQA-UHFFFAOYSA-N
MW512.59 g/mol
LogP2.18
Rot. Bonds9

About ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate

ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 68598855) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate
PubChem CID68598855
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Nameethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate
SMILESC=CCN(C(=O)C1CCN(c2[nH]c(=O)c(C(=O)OCC)cc2C#N)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H28N4O6S/c1-3-12-29(36(33,34)17-18-8-6-5-7-9-18)24(31)19-10-13-28(14-11-19)22-20(16-26)15-21(23(30)27-22)25(32)35-4-2/h3,5-9,15,19H,1,4,10-14,17H2,2H3,(H,27,30)
InChIKeyQKOLZTNLTQIAQA-UHFFFAOYSA-N
XLogP2.18
TPSA140.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate (CID 68598855) is ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate is C=CCN(C(=O)C1CCN(c2[nH]c(=O)c(C(=O)OCC)cc2C#N)CC1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is QKOLZTNLTQIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-3-12-29(36(33,34)17-18-8-6-5-7-9-18)24(31)19-10-13-28(14-11-19)22-20(16-26)15-21(23(30)27-22)25(32)35-4-2/h3,5-9,15,19H,1,4,10-14,17H2,2H3,(H,27,30).
What are the key properties of ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 68598855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).