ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate

C26H28N4O5 — CID 131709358

About ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate

ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709358) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709358
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C2CCc3ccc(C)cc32)C1=O
• InChI: InChI=1S/C26H28N4O5/c1-5-35-24(32)19-14-29(17-9-11-21-22(13-17)28(4)25(33)27(21)3)26(34)30(23(19)31)20-10-8-16-7-6-15(2)12-18(16)20/h6-7,9,11-13,19-20H,5,8,10,14H2,1-4H3
• InChIKey: DLAGUEDXCUIFNI-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 93.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709358) is ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C2CCc3ccc(C)cc32)C1=O.

What is the InChIKey of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The InChIKey is DLAGUEDXCUIFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-5-35-24(32)19-14-29(17-9-11-21-22(13-17)28(4)25(33)27(21)3)26(34)30(23(19)31)20-10-8-16-7-6-15(2)12-18(16)20/h6-7,9,11-13,19-20H,5,8,10,14H2,1-4H3.

What are the key properties of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).