[5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate

C22H26N4O3 — CID 71082902

IUPAC[5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate
SMILESCCc1cc(-c2cncc(OC(=O)NCC3CCC(C#N)CC3)c2)c(C)[nH]c1=O
InChIInChI=1S/C22H26N4O3/c1-3-17-9-20(14(2)26-21(17)27)18-8-19(13-24-12-18)29-22(28)25-11-16-6-4-15(10-23)5-7-16/h8-9,12-13,15-16H,3-7,11H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyLKFQUFGGHWGGCR-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.73
Rot. Bonds5

About [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate

[5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate (PubChem CID 71082902) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name[5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate
PubChem CID71082902
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate
SMILESCCc1cc(-c2cncc(OC(=O)NCC3CCC(C#N)CC3)c2)c(C)[nH]c1=O
InChIInChI=1S/C22H26N4O3/c1-3-17-9-20(14(2)26-21(17)27)18-8-19(13-24-12-18)29-22(28)25-11-16-6-4-15(10-23)5-7-16/h8-9,12-13,15-16H,3-7,11H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyLKFQUFGGHWGGCR-UHFFFAOYSA-N
XLogP3.73
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate?
The IUPAC name of [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate (CID 71082902) is [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate.
What is the SMILES notation for [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate?
The canonical SMILES for [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate is CCc1cc(-c2cncc(OC(=O)NCC3CCC(C#N)CC3)c2)c(C)[nH]c1=O.
What is the InChIKey of [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate?
The InChIKey is LKFQUFGGHWGGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-17-9-20(14(2)26-21(17)27)18-8-19(13-24-12-18)29-22(28)25-11-16-6-4-15(10-23)5-7-16/h8-9,12-13,15-16H,3-7,11H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate?
[5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate has a molecular weight of 394.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl] N-[(4-cyanocyclohexyl)methyl]carbamate is sourced from PubChem (CID 71082902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).