7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

C19H19NO4 — CID 652806

IUPAC7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-6,8-dihydroquinoline-3-carboxylic acid
SMILESCC1=CC=C(C=C1)N2C3=C(C=C(C2=O)C(=O)O)C(=O)CC(C3)(C)C
InChIInChI=1S/C19H19NO4/c1-11-4-6-12(7-5-11)20-15-9-19(2,3)10-16(21)13(15)8-14(17(20)22)18(23)24/h4-8H,9-10H2,1-3H3,(H,23,24)
InChIKeyGABNFGMDBLIYKU-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.30
Rot. Bonds2

About 7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid (PubChem CID 652806) has the molecular formula C19H19NO4 and a molecular weight of 325.40 g/mol. Its IUPAC name is 7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-6,8-dihydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
PubChem CID652806
Molecular FormulaC19H19NO4
Molecular Weight325.40 g/mol
Exact Mass325.13
IUPAC Name7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-6,8-dihydroquinoline-3-carboxylic acid
SMILESCC1=CC=C(C=C1)N2C3=C(C=C(C2=O)C(=O)O)C(=O)CC(C3)(C)C
InChIInChI=1S/C19H19NO4/c1-11-4-6-12(7-5-11)20-15-9-19(2,3)10-16(21)13(15)8-14(17(20)22)18(23)24/h4-8H,9-10H2,1-3H3,(H,23,24)
InChIKeyGABNFGMDBLIYKU-UHFFFAOYSA-N
XLogP3.30
TPSA74.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity663

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid with MolForge

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Related Compounds

2,5-Dioxo-1-p-tolyl-1,2,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester
CID 654868
Ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2852445
2,5-Dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 2053933
6-[4-(dimethylamino)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281676
7,7-Dimethyl-2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 872009
1-Benzyl-6-[4-(dimethylamino)phenyl]-5-ethyl-4-hydroxy-2-oxopyridine-3-carboxylic acid
CID 137644959
Ro 13-5478
CID 13209201
6-[4-(diethylamino)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281794
6-[4-(dimethylamino)phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281801
6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-5-propan-2-yl-1H-pyridine-3-carboxylic acid
CID 71281884
6-[4-(dimethylamino)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71282056
5-ethyl-4-hydroxy-2-oxo-6-(4-piperidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid
CID 71284955

Frequently Asked Questions

What is the IUPAC name of 7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid?
The IUPAC name of 7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid (CID 652806) is 7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-6,8-dihydroquinoline-3-carboxylic acid.
What is the SMILES notation for 7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid?
The canonical SMILES for 7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid is CC1=CC=C(C=C1)N2C3=C(C=C(C2=O)C(=O)O)C(=O)CC(C3)(C)C.
What is the InChIKey of 7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid?
The InChIKey is GABNFGMDBLIYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-11-4-6-12(7-5-11)20-15-9-19(2,3)10-16(21)13(15)8-14(17(20)22)18(23)24/h4-8H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid?
7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid has a molecular weight of 325.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 652806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).