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

C24H20N2O4 — CID 3344064

IUPACquinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESO=C(Oc1cccc2cccnc12)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C24H20N2O4/c27-22-18-7-1-2-8-19(18)23(28)26(22)17-12-10-16(11-13-17)24(29)30-20-9-3-5-15-6-4-14-25-21(15)20/h3-6,9-14,18-19H,1-2,7-8H2
InChIKeyCUOQJRIFBZPZBA-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.13
Rot. Bonds3

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

quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 3344064) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Namequinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID3344064
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Namequinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESO=C(Oc1cccc2cccnc12)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C24H20N2O4/c27-22-18-7-1-2-8-19(18)23(28)26(22)17-12-10-16(11-13-17)24(29)30-20-9-3-5-15-6-4-14-25-21(15)20/h3-6,9-14,18-19H,1-2,7-8H2
InChIKeyCUOQJRIFBZPZBA-UHFFFAOYSA-N
XLogP4.13
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.13
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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Related Compounds

quinolin-8-yl 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124775845
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179450
propan-2-yl 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179451
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
(2,6-dimethylphenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7856957
quinolin-8-yl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057277
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
CID 4256331
[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate
CID 7279861
(7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 161394570
(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2917662

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 3344064) is quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is O=C(Oc1cccc2cccnc12)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is CUOQJRIFBZPZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c27-22-18-7-1-2-8-19(18)23(28)26(22)17-12-10-16(11-13-17)24(29)30-20-9-3-5-15-6-4-14-25-21(15)20/h3-6,9-14,18-19H,1-2,7-8H2.
What are the key properties of quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
quinolin-8-yl 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 400.43 g/mol, XLogP of 4.13, 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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 3344064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).