2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H26N2O3 — CID 19591085

About 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 19591085) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 19591085
• Molecular Formula: C21H26N2O3
• Molecular Weight: 354.45 g/mol
• Exact Mass: 354.19
• IUPAC Name: 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: Cc1ccc2c(c1)CCCN2C(=O)CCN1C(=O)C2CCCCC2C1=O
• InChI: InChI=1S/C21H26N2O3/c1-14-8-9-18-15(13-14)5-4-11-22(18)19(24)10-12-23-20(25)16-6-2-3-7-17(16)21(23)26/h8-9,13,16-17H,2-7,10-12H2,1H3
• InChIKey: UTKBGVTWAPEKHZ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.45
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 19591085) is 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc2c(c1)CCCN2C(=O)CCN1C(=O)C2CCCCC2C1=O.

What is the InChIKey of 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is UTKBGVTWAPEKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-8-9-18-15(13-14)5-4-11-22(18)19(24)10-12-23-20(25)16-6-2-3-7-17(16)21(23)26/h8-9,13,16-17H,2-7,10-12H2,1H3.

What are the key properties of 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 354.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 19591085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).