[4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid

C46H60N4O11S — CID 10373456

About [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid

[4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid (PubChem CID 10373456) has the molecular formula C46H60N4O11S and a molecular weight of 877.07 g/mol. Its IUPAC name is [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid.

Molecular Properties

• Compound Name: [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid
• PubChem CID: 10373456
• Molecular Formula: C46H60N4O11S
• Molecular Weight: 877.07 g/mol
• Exact Mass: 876.40
• IUPAC Name: [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid
• SMILES: CCOc1c(OC)cc(-c2ccc(C(=O)N3CCN(CCCN4CCN(C(=O)c5ccc(-c6cc(OC)c(OCC)c(OC)c6)cc5)CC4)CC3)cc2)cc1OC.CS(=O)(=O)O
• InChI: InChI=1S/C45H56N4O8.CH4O3S/c1-7-56-42-38(52-3)28-36(29-39(42)53-4)32-10-14-34(15-11-32)44(50)48-24-20-46(21-25-48)18-9-19-47-22-26-49(27-23-47)45(51)35-16-12-33(13-17-35)37-30-40(54-5)43(57-8-2)41(31-37)55-6;1-5(2,3)4/h10-17,28-31H,7-9,18-27H2,1-6H3;1H3,(H,2,3,4)
• InChIKey: NRDFXBALVRWQMW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 156.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.07
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid?

The IUPAC name of [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid (CID 10373456) is [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid.

What is the SMILES notation for [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid?

The canonical SMILES for [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid is CCOc1c(OC)cc(-c2ccc(C(=O)N3CCN(CCCN4CCN(C(=O)c5ccc(-c6cc(OC)c(OCC)c(OC)c6)cc5)CC4)CC3)cc2)cc1OC.CS(=O)(=O)O.

What is the InChIKey of [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid?

The InChIKey is NRDFXBALVRWQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N4O8.CH4O3S/c1-7-56-42-38(52-3)28-36(29-39(42)53-4)32-10-14-34(15-11-32)44(50)48-24-20-46(21-25-48)18-9-19-47-22-26-49(27-23-47)45(51)35-16-12-33(13-17-35)37-30-40(54-5)43(57-8-2)41(31-37)55-6;1-5(2,3)4/h10-17,28-31H,7-9,18-27H2,1-6H3;1H3,(H,2,3,4).

What are the key properties of [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid?

[4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid has a molecular weight of 877.07 g/mol, XLogP of 5.96, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid is sourced from PubChem (CID 10373456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).