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

C32H39Cl2N5O4 — CID 50991739

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

1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 50991739) has the molecular formula C32H39Cl2N5O4 and a molecular weight of 628.60 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• PubChem CID: 50991739
• Molecular Formula: C32H39Cl2N5O4
• Molecular Weight: 628.60 g/mol
• Exact Mass: 627.24
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4oc(C)cc4c3=O)Cc3ccncc3)ccc21.Cl.Cl
• InChI: InChI=1S/C32H37N5O4.2ClH/c1-6-37-26-8-7-23(20-27(26)34(5)30(39)32(3,4)31(37)40)11-15-35(21-24-9-13-33-14-10-24)17-18-36-16-12-28-25(29(36)38)19-22(2)41-28;;/h7-10,12-14,16,19-20H,6,11,15,17-18,21H2,1-5H3;2*1H
• InChIKey: HRBFRCQPTYGPCU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 91.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	5.24
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-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 50991739) is 1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

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

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4oc(C)cc4c3=O)Cc3ccncc3)ccc21.Cl.Cl.

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

The InChIKey is HRBFRCQPTYGPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4.2ClH/c1-6-37-26-8-7-23(20-27(26)34(5)30(39)32(3,4)31(37)40)11-15-35(21-24-9-13-33-14-10-24)17-18-36-16-12-28-25(29(36)38)19-22(2)41-28;;/h7-10,12-14,16,19-20H,6,11,15,17-18,21H2,1-5H3;2*1H.

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

1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 628.60 g/mol, XLogP of 5.24, 9 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-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 50991739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).