5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione

C24H25N3O3 — CID 9489440

IUPAC5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)cc2C(=O)N1Cc1ccncc1
InChIInChI=1S/C24H25N3O3/c28-22(26-13-3-5-17-4-1-2-6-21(17)26)18-7-8-19-20(14-18)24(30)27(23(19)29)15-16-9-11-25-12-10-16/h7-12,14,17,21H,1-6,13,15H2/t17-,21+/m1/s1
InChIKeyJOMYSISIGOXYIT-UTKZUKDTSA-N
MW403.48 g/mol
LogP3.67
Rot. Bonds3

About 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione

5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione (PubChem CID 9489440) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
PubChem CID9489440
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)cc2C(=O)N1Cc1ccncc1
InChIInChI=1S/C24H25N3O3/c28-22(26-13-3-5-17-4-1-2-6-21(17)26)18-7-8-19-20(14-18)24(30)27(23(19)29)15-16-9-11-25-12-10-16/h7-12,14,17,21H,1-6,13,15H2/t17-,21+/m1/s1
InChIKeyJOMYSISIGOXYIT-UTKZUKDTSA-N
XLogP3.67
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione with MolForge

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Related Compounds

5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 119468549
5-(2,3-dimethylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
CID 120571381
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
CID 120656615
2-(2-cyclopentylpyrrolidine-1-carbonyl)fluoren-9-one
CID 55906672
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 9489445
5-[2-(1-aminoethyl)piperidine-1-carbonyl]-2-benzylisoindole-1,3-dione
CID 119434913
N-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2500901
5-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 47015884
5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 120807163
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703

Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione (CID 9489440) is 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)cc2C(=O)N1Cc1ccncc1.
What is the InChIKey of 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
The InChIKey is JOMYSISIGOXYIT-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H25N3O3/c28-22(26-13-3-5-17-4-1-2-6-21(17)26)18-7-8-19-20(14-18)24(30)27(23(19)29)15-16-9-11-25-12-10-16/h7-12,14,17,21H,1-6,13,15H2/t17-,21+/m1/s1.
What are the key properties of 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione?
5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione has a molecular weight of 403.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 9489440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).