1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

C24H29N3O6 — CID 55546886

About 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (PubChem CID 55546886) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
• PubChem CID: 55546886
• Molecular Formula: C24H29N3O6
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.21
• IUPAC Name: 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
• SMILES: O=C1C(=O)N(C2CCCCC2)C(=O)N1CC(=O)N1CCCC1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C24H29N3O6/c28-21(15-26-22(29)23(30)27(24(26)31)17-6-2-1-3-7-17)25-11-4-8-18(25)16-9-10-19-20(14-16)33-13-5-12-32-19/h9-10,14,17-18H,1-8,11-13,15H2
• InChIKey: QIRQHCPOLNVCPJ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?

The IUPAC name of 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (CID 55546886) is 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.

What is the SMILES notation for 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?

The canonical SMILES for 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is O=C1C(=O)N(C2CCCCC2)C(=O)N1CC(=O)N1CCCC1c1ccc2c(c1)OCCCO2.

What is the InChIKey of 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?

The InChIKey is QIRQHCPOLNVCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c28-21(15-26-22(29)23(30)27(24(26)31)17-6-2-1-3-7-17)25-11-4-8-18(25)16-9-10-19-20(14-16)33-13-5-12-32-19/h9-10,14,17-18H,1-8,11-13,15H2.

What are the key properties of 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?

1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione has a molecular weight of 455.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 55546886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).