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

C31H38Cl2N6O2 — CID 70656488

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

1-ethyl-3,3,5-trimethyl-7-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 70656488) has the molecular formula C31H38Cl2N6O2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• PubChem CID: 70656488
• Molecular Formula: C31H38Cl2N6O2
• Molecular Weight: 597.59 g/mol
• Exact Mass: 596.24
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)Cc3nn(C)c4ccccc34)ccc21.Cl.Cl
• InChI: InChI=1S/C31H36N6O2.2ClH/c1-6-37-27-14-13-23(18-28(27)34(4)29(38)31(2,3)30(37)39)20-36(17-15-22-10-9-16-32-19-22)21-25-24-11-7-8-12-26(24)35(5)33-25;;/h7-14,16,18-19H,6,15,17,20-21H2,1-5H3;2*1H
• InChIKey: AZCKHVIGNXQMSJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 70656488) is 1-ethyl-3,3,5-trimethyl-7-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

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

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)Cc3nn(C)c4ccccc34)ccc21.Cl.Cl.

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

The InChIKey is AZCKHVIGNXQMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2.2ClH/c1-6-37-27-14-13-23(18-28(27)34(4)29(38)31(2,3)30(37)39)20-36(17-15-22-10-9-16-32-19-22)21-25-24-11-7-8-12-26(24)35(5)33-25;;/h7-14,16,18-19H,6,15,17,20-21H2,1-5H3;2*1H.

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

1-ethyl-3,3,5-trimethyl-7-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 597.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3,5-trimethyl-7-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 70656488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).