1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride

C35H44Cl3N5O5 — CID 140559207

About 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride

1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride (PubChem CID 140559207) has the molecular formula C35H44Cl3N5O5 and a molecular weight of 721.13 g/mol. Its IUPAC name is 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride
• PubChem CID: 140559207
• Molecular Formula: C35H44Cl3N5O5
• Molecular Weight: 721.13 g/mol
• Exact Mass: 719.24
• IUPAC Name: 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCOc3ccc4cc(OC)ccc4n3)Cc3ccncc3)ccc21.Cl.Cl.Cl
• InChI: InChI=1S/C35H41N5O5.3ClH/c1-6-40-30-12-10-28(23-31(30)38(4)33(41)35(2,3)34(40)42)44-20-7-18-39(24-25-14-16-36-17-15-25)19-21-45-32-13-8-26-22-27(43-5)9-11-29(26)37-32;;;/h8-17,22-23H,6-7,18-21,24H2,1-5H3;3*1H
• InChIKey: GJTIVFPDETXGEH-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 97.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.13
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride?

The IUPAC name of 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride (CID 140559207) is 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride.

What is the SMILES notation for 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride?

The canonical SMILES for 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCOc3ccc4cc(OC)ccc4n3)Cc3ccncc3)ccc21.Cl.Cl.Cl.

What is the InChIKey of 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride?

The InChIKey is GJTIVFPDETXGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5.3ClH/c1-6-40-30-12-10-28(23-31(30)38(4)33(41)35(2,3)34(40)42)44-20-7-18-39(24-25-14-16-36-17-15-25)19-21-45-32-13-8-26-22-27(43-5)9-11-29(26)37-32;;;/h8-17,22-23H,6-7,18-21,24H2,1-5H3;3*1H.

What are the key properties of 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride?

1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride has a molecular weight of 721.13 g/mol, XLogP of 6.61, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[3-[2-(6-methoxyquinolin-2-yl)oxyethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride is sourced from PubChem (CID 140559207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).