4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

C20H26N4O2 — CID 156856626

IUPAC4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(CC=O)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H26N4O2/c21-16-20(19(26)24-10-3-17(4-11-24)5-14-25)6-12-23(13-7-20)15-18-1-8-22-9-2-18/h1-2,8-9,14,17H,3-7,10-13,15H2
InChIKeySFDOLHXANLXYKM-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.01
Rot. Bonds5

About 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (PubChem CID 156856626) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
PubChem CID156856626
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(CC=O)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H26N4O2/c21-16-20(19(26)24-10-3-17(4-11-24)5-14-25)6-12-23(13-7-20)15-18-1-8-22-9-2-18/h1-2,8-9,14,17H,3-7,10-13,15H2
InChIKeySFDOLHXANLXYKM-UHFFFAOYSA-N
XLogP2.01
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (CID 156856626) is 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is N#CC1(C(=O)N2CCC(CC=O)CC2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The InChIKey is SFDOLHXANLXYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c21-16-20(19(26)24-10-3-17(4-11-24)5-14-25)6-12-23(13-7-20)15-18-1-8-22-9-2-18/h1-2,8-9,14,17H,3-7,10-13,15H2.
What are the key properties of 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile has a molecular weight of 354.45 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxoethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 156856626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).