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

C33H41Cl2N5O4 — CID 50991647

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

1-ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 50991647) has the molecular formula C33H41Cl2N5O4 and a molecular weight of 642.63 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• PubChem CID: 50991647
• Molecular Formula: C33H41Cl2N5O4
• Molecular Weight: 642.63 g/mol
• Exact Mass: 641.25
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCN(CCn3ccc4oc(C)cc4c3=O)Cc3ccncc3)ccc21.Cl.Cl
• InChI: InChI=1S/C33H39N5O4.2ClH/c1-6-38-27-10-9-24(21-28(27)35(5)31(40)33(3,4)32(38)41)8-7-16-36(22-25-11-14-34-15-12-25)18-19-37-17-13-29-26(30(37)39)20-23(2)42-29;;/h9-15,17,20-21H,6-8,16,18-19,22H2,1-5H3;2*1H
• InChIKey: CTBHRNOKFGKHNG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 91.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	5.63
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-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 50991647) is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

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

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

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

The InChIKey is CTBHRNOKFGKHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4.2ClH/c1-6-38-27-10-9-24(21-28(27)35(5)31(40)33(3,4)32(38)41)8-7-16-36(22-25-11-14-34-15-12-25)18-19-37-17-13-29-26(30(37)39)20-23(2)42-29;;/h9-15,17,20-21H,6-8,16,18-19,22H2,1-5H3;2*1H.

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

1-ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 642.63 g/mol, XLogP of 5.63, 10 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-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 50991647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).