3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride

C39H57Cl3N6O6 — CID 18791315

About 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride

3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride (PubChem CID 18791315) has the molecular formula C39H57Cl3N6O6 and a molecular weight of 812.28 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride.

Molecular Properties

• Compound Name: 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride
• PubChem CID: 18791315
• Molecular Formula: C39H57Cl3N6O6
• Molecular Weight: 812.28 g/mol
• Exact Mass: 810.34
• IUPAC Name: 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride
• SMILES: Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)c(OCCCN)c2)c(OCCCCCC(=O)N2CCN(C)CC2)c1.Cl.Cl.Cl
• InChI: InChI=1S/C39H54N6O6.3ClH/c1-29-14-17-33(36(27-29)51-24-8-4-5-13-37(46)45-22-20-43(2)21-23-45)44(3)39(48)30-15-16-32(35(28-30)50-26-10-19-41)42-38(47)31-11-6-7-12-34(31)49-25-9-18-40;;;/h6-7,11-12,14-17,27-28H,4-5,8-10,13,18-26,40-41H2,1-3H3,(H,42,47);3*1H
• InChIKey: GYYJQGFTNCLDCM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 152.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.28
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride?

The IUPAC name of 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride (CID 18791315) is 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride.

What is the SMILES notation for 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride?

The canonical SMILES for 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride is Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)c(OCCCN)c2)c(OCCCCCC(=O)N2CCN(C)CC2)c1.Cl.Cl.Cl.

What is the InChIKey of 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride?

The InChIKey is GYYJQGFTNCLDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O6.3ClH/c1-29-14-17-33(36(27-29)51-24-8-4-5-13-37(46)45-22-20-43(2)21-23-45)44(3)39(48)30-15-16-32(35(28-30)50-26-10-19-41)42-38(47)31-11-6-7-12-34(31)49-25-9-18-40;;;/h6-7,11-12,14-17,27-28H,4-5,8-10,13,18-26,40-41H2,1-3H3,(H,42,47);3*1H.

What are the key properties of 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride?

3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride has a molecular weight of 812.28 g/mol, XLogP of 5.96, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride is sourced from PubChem (CID 18791315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).