3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid

C23H25N3O4 — CID 58476260

IUPAC3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCN1CCN(c2cccc(C3Nc4ccc(C(=O)O)cc4CC3(C)C)c2)C(=O)C1=O
InChIInChI=1S/C23H25N3O4/c1-23(2)13-16-11-15(22(29)30)7-8-18(16)24-19(23)14-5-4-6-17(12-14)26-10-9-25(3)20(27)21(26)28/h4-8,11-12,19,24H,9-10,13H2,1-3H3,(H,29,30)
InChIKeyHKPSHNAOAFGAMG-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.93
Rot. Bonds3

About 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid

3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 58476260) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID58476260
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCN1CCN(c2cccc(C3Nc4ccc(C(=O)O)cc4CC3(C)C)c2)C(=O)C1=O
InChIInChI=1S/C23H25N3O4/c1-23(2)13-16-11-15(22(29)30)7-8-18(16)24-19(23)14-5-4-6-17(12-14)26-10-9-25(3)20(27)21(26)28/h4-8,11-12,19,24H,9-10,13H2,1-3H3,(H,29,30)
InChIKeyHKPSHNAOAFGAMG-UHFFFAOYSA-N
XLogP2.93
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 58476260) is 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid is CN1CCN(c2cccc(C3Nc4ccc(C(=O)O)cc4CC3(C)C)c2)C(=O)C1=O.
What is the InChIKey of 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is HKPSHNAOAFGAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2)13-16-11-15(22(29)30)7-8-18(16)24-19(23)14-5-4-6-17(12-14)26-10-9-25(3)20(27)21(26)28/h4-8,11-12,19,24H,9-10,13H2,1-3H3,(H,29,30).
What are the key properties of 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 58476260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).