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'}

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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).