6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile

C26H26N2O7 — CID 19118045

IUPAC6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C26H26N2O7/c1-15-19(14-27)25(30)28(11-10-16-6-8-18(32-2)9-7-16)26(31)22(15)23(29)17-12-20(33-3)24(35-5)21(13-17)34-4/h6-9,12-13,31H,10-11H2,1-5H3
InChIKeyGXVRIJRIKUZRAE-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.24
Rot. Bonds9

About 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile

6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile (PubChem CID 19118045) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
PubChem CID19118045
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C26H26N2O7/c1-15-19(14-27)25(30)28(11-10-16-6-8-18(32-2)9-7-16)26(31)22(15)23(29)17-12-20(33-3)24(35-5)21(13-17)34-4/h6-9,12-13,31H,10-11H2,1-5H3
InChIKeyGXVRIJRIKUZRAE-UHFFFAOYSA-N
XLogP3.24
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118111
5-(3-chlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118089
5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118085
5-[2-(3,4-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118077
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118180
5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118218
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(3-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118144
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118075
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118164
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
CID 19118093
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118446
5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118073

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile (CID 19118045) is 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile is COc1ccc(CCn2c(O)c(C(=O)c3cc(OC)c(OC)c(OC)c3)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-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile?
The InChIKey is GXVRIJRIKUZRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-15-19(14-27)25(30)28(11-10-16-6-8-18(32-2)9-7-16)26(31)22(15)23(29)17-12-20(33-3)24(35-5)21(13-17)34-4/h6-9,12-13,31H,10-11H2,1-5H3.
What are the key properties of 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile?
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile has a molecular weight of 478.50 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19118045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).