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

C27H28N2O5 — CID 19118093

IUPAC6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C(=O)COc3ccc(C(C)C)cc3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C27H28N2O5/c1-17(2)20-7-11-22(12-8-20)34-16-24(30)25-18(3)23(15-28)26(31)29(27(25)32)14-13-19-5-9-21(33-4)10-6-19/h5-12,17,32H,13-14,16H2,1-4H3
InChIKeyNVQNGDIBGIQVAN-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.37
Rot. Bonds9

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

6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile (PubChem CID 19118093) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
PubChem CID19118093
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C(=O)COc3ccc(C(C)C)cc3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C27H28N2O5/c1-17(2)20-7-11-22(12-8-20)34-16-24(30)25-18(3)23(15-28)26(31)29(27(25)32)14-13-19-5-9-21(33-4)10-6-19/h5-12,17,32H,13-14,16H2,1-4H3
InChIKeyNVQNGDIBGIQVAN-UHFFFAOYSA-N
XLogP4.37
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile (CID 19118093) is 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile is COc1ccc(CCn2c(O)c(C(=O)COc3ccc(C(C)C)cc3)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
The InChIKey is NVQNGDIBGIQVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-17(2)20-7-11-22(12-8-20)34-16-24(30)25-18(3)23(15-28)26(31)29(27(25)32)14-13-19-5-9-21(33-4)10-6-19/h5-12,17,32H,13-14,16H2,1-4H3.
What are the key properties of 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile has a molecular weight of 460.53 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19118093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).