ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C26H25N5O5 — CID 55339937

About ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55339937) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
• PubChem CID: 55339937
• Molecular Formula: C26H25N5O5
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.19
• IUPAC Name: ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O
• InChI: InChI=1S/C26H25N5O5/c1-3-36-23(33)21-15(2)27-18-10-6-7-11-19(18)28-22(21)29-20(32)14-31-24(34)26(30-25(31)35)13-12-16-8-4-5-9-17(16)26/h4-11,27H,3,12-14H2,1-2H3,(H,30,35)(H,28,29,32)
• InChIKey: LTEODHOAEFRPPP-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 129.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?

The IUPAC name of ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 55339937) is ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

What is the SMILES notation for ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?

The canonical SMILES for ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O.

What is the InChIKey of ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?

The InChIKey is LTEODHOAEFRPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-3-36-23(33)21-15(2)27-18-10-6-7-11-19(18)28-22(21)29-20(32)14-31-24(34)26(30-25(31)35)13-12-16-8-4-5-9-17(16)26/h4-11,27H,3,12-14H2,1-2H3,(H,30,35)(H,28,29,32).

What are the key properties of ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?

ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55339937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).