5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile

C27H34N2O4 — CID 19118121

About 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile

5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118121) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19118121
• Molecular Formula: C27H34N2O4
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.25
• IUPAC Name: 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)cc3)c2O)CC1
• InChI: InChI=1S/C27H34N2O4/c1-4-5-6-19-7-11-21(12-8-19)25(30)24-18(2)23(17-28)26(31)29(27(24)32)16-15-20-9-13-22(33-3)14-10-20/h9-10,13-14,19,21,32H,4-8,11-12,15-16H2,1-3H3
• InChIKey: PSRVQCQYXYDPDB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118121) is 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)cc3)c2O)CC1.

What is the InChIKey of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is PSRVQCQYXYDPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-5-6-19-7-11-21(12-8-19)25(30)24-18(2)23(17-28)26(31)29(27(24)32)16-15-20-9-13-22(33-3)14-10-20/h9-10,13-14,19,21,32H,4-8,11-12,15-16H2,1-3H3.

What are the key properties of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?

5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 450.58 g/mol, XLogP of 5.16, 9 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-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).