N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride

C32H43Cl3N6O4 — CID 68674279

About N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride

N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride (PubChem CID 68674279) has the molecular formula C32H43Cl3N6O4 and a molecular weight of 682.09 g/mol. Its IUPAC name is N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride
• PubChem CID: 68674279
• Molecular Formula: C32H43Cl3N6O4
• Molecular Weight: 682.09 g/mol
• Exact Mass: 680.24
• IUPAC Name: N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCc3cc(CNCCN(C)C(=O)c4cccnc4)ccn3)ccc21.Cl.Cl.Cl
• InChI: InChI=1S/C32H40N6O4.3ClH/c1-6-38-27-12-11-26(20-28(27)37(5)30(40)32(2,3)31(38)41)42-18-8-10-25-19-23(13-15-35-25)21-34-16-17-36(4)29(39)24-9-7-14-33-22-24;;;/h7,9,11-15,19-20,22,34H,6,8,10,16-18,21H2,1-5H3;3*1H
• InChIKey: FKLAMDBACBWBMW-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.09
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride?

The IUPAC name of N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride (CID 68674279) is N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride.

What is the SMILES notation for N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride?

The canonical SMILES for N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCc3cc(CNCCN(C)C(=O)c4cccnc4)ccn3)ccc21.Cl.Cl.Cl.

What is the InChIKey of N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride?

The InChIKey is FKLAMDBACBWBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4.3ClH/c1-6-38-27-12-11-26(20-28(27)37(5)30(40)32(2,3)31(38)41)42-18-8-10-25-19-23(13-15-35-25)21-34-16-17-36(4)29(39)24-9-7-14-33-22-24;;;/h7,9,11-15,19-20,22,34H,6,8,10,16-18,21H2,1-5H3;3*1H.

What are the key properties of N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride?

N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride has a molecular weight of 682.09 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride is sourced from PubChem (CID 68674279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).