1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione

C30H33N5O4 — CID 66960872

About 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 66960872) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 66960872
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3ccncc3)ccc21
• InChI: InChI=1S/C30H33N5O4/c1-5-35-24-7-6-22(18-25(24)32(4)28(37)30(2,3)29(35)38)20-33(19-21-8-12-31-13-9-21)15-16-34-14-10-26-23(27(34)36)11-17-39-26/h6-14,17-18H,5,15-16,19-20H2,1-4H3
• InChIKey: AADNIYIDMCMOPM-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 91.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.05
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 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 66960872) is 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3ccncc3)ccc21.

What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?

The InChIKey is AADNIYIDMCMOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-5-35-24-7-6-22(18-25(24)32(4)28(37)30(2,3)29(35)38)20-33(19-21-8-12-31-13-9-21)15-16-34-14-10-26-23(27(34)36)11-17-39-26/h6-14,17-18H,5,15-16,19-20H2,1-4H3.

What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?

1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 527.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66960872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).