2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate

C25H19N2O4- — CID 7280598

IUPAC2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=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)/p-1/t17-,18+
InChIKeyCSTSPRRBUNBSEX-HDICACEKSA-M
MW411.44 g/mol
LogP3.03
Rot. Bonds3

About 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate

2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 7280598) has the molecular formula C25H19N2O4- and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
PubChem CID7280598
Molecular FormulaC25H19N2O4-
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=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)/p-1/t17-,18+
InChIKeyCSTSPRRBUNBSEX-HDICACEKSA-M
XLogP3.03
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid
CID 3666895
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3795068
[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-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4745196
6-methyl-2-(4-pyrrolidin-1-ylphenyl)quinoline-4-carboxylic acid
CID 168514407
[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-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate?
The IUPAC name of 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate (CID 7280598) is 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate.
What is the SMILES notation for 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate?
The canonical SMILES for 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)cc(C(=O)[O-])c2c1.
What is the InChIKey of 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate?
The InChIKey is CSTSPRRBUNBSEX-HDICACEKSA-M. 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)/p-1/t17-,18+.
What are the key properties of 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate?
2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 7280598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).