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

C26H35N5O6S — CID 25000521

IUPACethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)CC3CCCC3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C26H35N5O6S/c1-2-37-26(34)21-14-20(15-27)24(28-22(21)16-31-11-5-8-23(31)32)30-12-9-19(10-13-30)25(33)29-38(35,36)17-18-6-3-4-7-18/h14,18-19H,2-13,16-17H2,1H3,(H,29,33)
InChIKeyAZXRDKPRSMTCLL-UHFFFAOYSA-N
MW545.66 g/mol
LogP2.10
Rot. Bonds9

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

ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 25000521) has the molecular formula C26H35N5O6S and a molecular weight of 545.66 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
PubChem CID25000521
Molecular FormulaC26H35N5O6S
Molecular Weight545.66 g/mol
Exact Mass545.23
IUPAC Nameethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)CC3CCCC3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C26H35N5O6S/c1-2-37-26(34)21-14-20(15-27)24(28-22(21)16-31-11-5-8-23(31)32)30-12-9-19(10-13-30)25(33)29-38(35,36)17-18-6-3-4-7-18/h14,18-19H,2-13,16-17H2,1H3,(H,29,33)
InChIKeyAZXRDKPRSMTCLL-UHFFFAOYSA-N
XLogP2.10
TPSA149.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (CID 25000521) is ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)CC3CCCC3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is AZXRDKPRSMTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6S/c1-2-37-26(34)21-14-20(15-27)24(28-22(21)16-31-11-5-8-23(31)32)30-12-9-19(10-13-30)25(33)29-38(35,36)17-18-6-3-4-7-18/h14,18-19H,2-13,16-17H2,1H3,(H,29,33).
What are the key properties of ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 25000521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).