2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid

C25H18N2O4 — CID 3664541

IUPAC2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)nc2ccccc12
InChIInChI=1S/C25H18N2O4/c28-23-21-14-8-9-15(10-14)22(21)24(29)27(23)16-5-3-4-13(11-16)20-12-18(25(30)31)17-6-1-2-7-19(17)26-20/h1-9,11-12,14-15,21-22H,10H2,(H,30,31)
InChIKeyGJLLLDIBBXHCSW-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.91
Rot. Bonds3

About 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid

2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid (PubChem CID 3664541) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid
PubChem CID3664541
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)nc2ccccc12
InChIInChI=1S/C25H18N2O4/c28-23-21-14-8-9-15(10-14)22(21)24(29)27(23)16-5-3-4-13(11-16)20-12-18(25(30)31)17-6-1-2-7-19(17)26-20/h1-9,11-12,14-15,21-22H,10H2,(H,30,31)
InChIKeyGJLLLDIBBXHCSW-UHFFFAOYSA-N
XLogP3.91
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate
CID 23375239
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid
CID 7280625
2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid
CID 124537261
2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid
CID 98320459
phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98320289
(3,3-dimethyl-2-oxobutyl) 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 3724992
[2-(4-methylphenyl)-2-oxoethyl] 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 3604531
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98320311
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99662502

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid (CID 3664541) is 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(-c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)nc2ccccc12.
What is the InChIKey of 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is GJLLLDIBBXHCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c28-23-21-14-8-9-15(10-14)22(21)24(29)27(23)16-5-3-4-13(11-16)20-12-18(25(30)31)17-6-1-2-7-19(17)26-20/h1-9,11-12,14-15,21-22H,10H2,(H,30,31).
What are the key properties of 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid?
2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 3664541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).