N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine

C28H41N7O2 — CID 146244325

About N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine

N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine (PubChem CID 146244325) has the molecular formula C28H41N7O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
• PubChem CID: 146244325
• Molecular Formula: C28H41N7O2
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.33
• IUPAC Name: N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
• SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(CN(C)N4CCN(C)CC4)nc3c2)c1
• InChI: InChI=1S/C28H41N7O2/c1-21(2)29-9-10-35(24-15-25(36-5)18-26(16-24)37-6)23-7-8-27-28(17-23)31-22(19-30-27)20-33(4)34-13-11-32(3)12-14-34/h7-8,15-19,21,29H,9-14,20H2,1-6H3
• InChIKey: DWTYERPKYHXHAS-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The IUPAC name of N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine (CID 146244325) is N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine.

What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(CN(C)N4CCN(C)CC4)nc3c2)c1.

What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The InChIKey is DWTYERPKYHXHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2/c1-21(2)29-9-10-35(24-15-25(36-5)18-26(16-24)37-6)23-7-8-27-28(17-23)31-22(19-30-27)20-33(4)34-13-11-32(3)12-14-34/h7-8,15-19,21,29H,9-14,20H2,1-6H3.

What are the key properties of N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?

N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine has a molecular weight of 507.68 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 146244325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).