5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C24H29N3O3 — CID 19117585

IUPAC5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2O)CC1
InChIInChI=1S/C24H29N3O3/c1-3-4-6-17-8-10-19(11-9-17)22(28)21-16(2)20(13-25)23(29)27(24(21)30)15-18-7-5-12-26-14-18/h5,7,12,14,17,19,30H,3-4,6,8-11,15H2,1-2H3
InChIKeyOBURQPXCEAZMEJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.36
Rot. Bonds7

About 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19117585) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
PubChem CID19117585
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2O)CC1
InChIInChI=1S/C24H29N3O3/c1-3-4-6-17-8-10-19(11-9-17)22(28)21-16(2)20(13-25)23(29)27(24(21)30)15-18-7-5-12-26-14-18/h5,7,12,14,17,19,30H,3-4,6,8-11,15H2,1-2H3
InChIKeyOBURQPXCEAZMEJ-UHFFFAOYSA-N
XLogP4.36
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19117585) is 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is CCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2O)CC1.
What is the InChIKey of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is OBURQPXCEAZMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-4-6-17-8-10-19(11-9-17)22(28)21-16(2)20(13-25)23(29)27(24(21)30)15-18-7-5-12-26-14-18/h5,7,12,14,17,19,30H,3-4,6,8-11,15H2,1-2H3.
What are the key properties of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 407.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).