2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid

C24H18N2O4 — CID 7280625

IUPAC2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)nc2ccccc12
InChIInChI=1S/C24H18N2O4/c27-22-17-9-1-2-10-18(17)23(28)26(22)15-7-5-6-14(12-15)21-13-19(24(29)30)16-8-3-4-11-20(16)25-21/h1-8,11-13,17-18H,9-10H2,(H,29,30)/t17-,18-/m0/s1
InChIKeyFOXATBPISVEWCC-ROUUACIJSA-N
MW398.42 g/mol
LogP4.06
Rot. Bonds3

About 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid

2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid (PubChem CID 7280625) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid
PubChem CID7280625
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)nc2ccccc12
InChIInChI=1S/C24H18N2O4/c27-22-17-9-1-2-10-18(17)23(28)26(22)15-7-5-6-14(12-15)21-13-19(24(29)30)16-8-3-4-11-20(16)25-21/h1-8,11-13,17-18H,9-10H2,(H,29,30)/t17-,18-/m0/s1
InChIKeyFOXATBPISVEWCC-ROUUACIJSA-N
XLogP4.06
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.06
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

(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 27904076
2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid
CID 3664541
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-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid
CID 3666895
(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 27904074
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 124716932
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3272175
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
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid (CID 7280625) is 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(-c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)nc2ccccc12.
What is the InChIKey of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid?
The InChIKey is FOXATBPISVEWCC-ROUUACIJSA-N. The full InChI is InChI=1S/C24H18N2O4/c27-22-17-9-1-2-10-18(17)23(28)26(22)15-7-5-6-14(12-15)21-13-19(24(29)30)16-8-3-4-11-20(16)25-21/h1-8,11-13,17-18H,9-10H2,(H,29,30)/t17-,18-/m0/s1.
What are the key properties of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid?
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 7280625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).