6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile

C24H30N2O5 — CID 19117423

IUPAC6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccc(C(C)C)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C24H30N2O5/c1-15(2)18-7-9-19(10-8-18)31-14-21(27)22-17(5)20(13-25)23(28)26(24(22)29)11-6-12-30-16(3)4/h7-10,15-16,29H,6,11-12,14H2,1-5H3
InChIKeyGOWMHJRLHKODBD-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.93
Rot. Bonds10

About 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile

6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile (PubChem CID 19117423) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
PubChem CID19117423
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccc(C(C)C)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C24H30N2O5/c1-15(2)18-7-9-19(10-8-18)31-14-21(27)22-17(5)20(13-25)23(28)26(24(22)29)11-6-12-30-16(3)4/h7-10,15-16,29H,6,11-12,14H2,1-5H3
InChIKeyGOWMHJRLHKODBD-UHFFFAOYSA-N
XLogP3.93
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile (CID 19117423) is 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile is Cc1c(C(=O)COc2ccc(C(C)C)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
The InChIKey is GOWMHJRLHKODBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-15(2)18-7-9-19(10-8-18)31-14-21(27)22-17(5)20(13-25)23(28)26(24(22)29)11-6-12-30-16(3)4/h7-10,15-16,29H,6,11-12,14H2,1-5H3.
What are the key properties of 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile has a molecular weight of 426.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19117423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).