1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile

C24H21N3O7 — CID 19118164

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C)c(C#N)c2=O)cc1OC
InChIInChI=1S/C24H21N3O7/c1-14-18(13-25)23(29)26(11-10-15-4-9-19(33-2)20(12-15)34-3)24(30)21(14)22(28)16-5-7-17(8-6-16)27(31)32/h4-9,12,30H,10-11H2,1-3H3
InChIKeyUTJHPOGVWSJPBC-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.13
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile (PubChem CID 19118164) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
PubChem CID19118164
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C)c(C#N)c2=O)cc1OC
InChIInChI=1S/C24H21N3O7/c1-14-18(13-25)23(29)26(11-10-15-4-9-19(33-2)20(12-15)34-3)24(30)21(14)22(28)16-5-7-17(8-6-16)27(31)32/h4-9,12,30H,10-11H2,1-3H3
InChIKeyUTJHPOGVWSJPBC-UHFFFAOYSA-N
XLogP3.13
TPSA144.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(3-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118144
5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118218
1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
CID 19117763
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118180
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118045
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(2-naphthalen-1-ylacetyl)-2-oxopyridine-3-carbonitrile
CID 19118199
5-(3-chlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118089
5-[2-(3,4-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118077
5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118085
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669243
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile
CID 19118265
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118111

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile (CID 19118164) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile is COc1ccc(CCn2c(O)c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C)c(C#N)c2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is UTJHPOGVWSJPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-14-18(13-25)23(29)26(11-10-15-4-9-19(33-2)20(12-15)34-3)24(30)21(14)22(28)16-5-7-17(8-6-16)27(31)32/h4-9,12,30H,10-11H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 463.45 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).