2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid

C25H20N2O4 — CID 3666895

IUPAC2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C25H20N2O4/c1-14-6-11-21-19(12-14)20(25(30)31)13-22(26-21)15-7-9-16(10-8-15)27-23(28)17-4-2-3-5-18(17)24(27)29/h2-3,6-13,17-18H,4-5H2,1H3,(H,30,31)
InChIKeyCSTSPRRBUNBSEX-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.36
Rot. Bonds3

About 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid

2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid (PubChem CID 3666895) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid
PubChem CID3666895
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C25H20N2O4/c1-14-6-11-21-19(12-14)20(25(30)31)13-22(26-21)15-7-9-16(10-8-15)27-23(28)17-4-2-3-5-18(17)24(27)29/h2-3,6-13,17-18H,4-5H2,1H3,(H,30,31)
InChIKeyCSTSPRRBUNBSEX-UHFFFAOYSA-N
XLogP4.36
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.36
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'}

Analyze 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
CID 7280598
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3795068
6-methyl-2-(4-pyrrolidin-1-ylphenyl)quinoline-4-carboxylic acid
CID 168514407
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid
CID 7280625
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 5244074
phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 98169250
phenacyl 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4518000
[2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3392092
[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3454382
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 19646750
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 99656711
phenacyl 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
CID 98106419

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid (CID 3666895) is 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid is Cc1ccc2nc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid?
The InChIKey is CSTSPRRBUNBSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-14-6-11-21-19(12-14)20(25(30)31)13-22(26-21)15-7-9-16(10-8-15)27-23(28)17-4-2-3-5-18(17)24(27)29/h2-3,6-13,17-18H,4-5H2,1H3,(H,30,31).
What are the key properties of 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid?
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 3666895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).