quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C25H22N2O4 — CID 4693003

IUPACquinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC1CCC2C(=O)N(c3ccc(C(=O)Oc4cccc5cccnc45)cc3)C(=O)C2C1
InChIInChI=1S/C25H22N2O4/c1-15-7-12-19-20(14-15)24(29)27(23(19)28)18-10-8-17(9-11-18)25(30)31-21-6-2-4-16-5-3-13-26-22(16)21/h2-6,8-11,13,15,19-20H,7,12,14H2,1H3
InChIKeyFRIOBXUBAMOZEG-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.38
Rot. Bonds3

About quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 4693003) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Namequinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID4693003
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Namequinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC1CCC2C(=O)N(c3ccc(C(=O)Oc4cccc5cccnc45)cc3)C(=O)C2C1
InChIInChI=1S/C25H22N2O4/c1-15-7-12-19-20(14-15)24(29)27(23(19)28)18-10-8-17(9-11-18)25(30)31-21-6-2-4-16-5-3-13-26-22(16)21/h2-6,8-11,13,15,19-20H,7,12,14H2,1H3
InChIKeyFRIOBXUBAMOZEG-UHFFFAOYSA-N
XLogP4.38
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 4693003) is quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is CC1CCC2C(=O)N(c3ccc(C(=O)Oc4cccc5cccnc45)cc3)C(=O)C2C1.
What is the InChIKey of quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is FRIOBXUBAMOZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-15-7-12-19-20(14-15)24(29)27(23(19)28)18-10-8-17(9-11-18)25(30)31-21-6-2-4-16-5-3-13-26-22(16)21/h2-6,8-11,13,15,19-20H,7,12,14H2,1H3.
What are the key properties of quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 414.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 4693003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).