bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate

C78H84N6O17S2 — CID 173328171

About bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate

bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate (PubChem CID 173328171) has the molecular formula C78H84N6O17S2 and a molecular weight of 1441.69 g/mol. Its IUPAC name is bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate.

Molecular Properties

• Compound Name: bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate
• PubChem CID: 173328171
• Molecular Formula: C78H84N6O17S2
• Molecular Weight: 1441.69 g/mol
• Exact Mass: 1440.53
• IUPAC Name: bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate
• SMILES: COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccc(C(=O)c5ccccc5)cc4)oc23)CC1.COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccc(C(=O)c5ccccc5)cc4)oc23)CC1.CS(=O)(=O)O.CS(=O)(=O)O.O
• InChI: InChI=1S/2C38H37N3O5.2CH4O3S.H2O/c2*1-26-34(42)30-12-8-13-31(37(30)46-36(26)29-18-16-28(17-19-29)35(43)27-10-4-3-5-11-27)38(44)39-20-9-21-40-22-24-41(25-23-40)32-14-6-7-15-33(32)45-2;2*1-5(2,3)4;/h2*3-8,10-19H,9,20-25H2,1-2H3,(H,39,44);2*1H3,(H,2,3,4);1H2
• InChIKey: QLGNODZUGJBMNO-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 324.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.69
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate?

The IUPAC name of bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate (CID 173328171) is bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate.

What is the SMILES notation for bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate?

The canonical SMILES for bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate is COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccc(C(=O)c5ccccc5)cc4)oc23)CC1.COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccc(C(=O)c5ccccc5)cc4)oc23)CC1.CS(=O)(=O)O.CS(=O)(=O)O.O.

What is the InChIKey of bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate?

The InChIKey is QLGNODZUGJBMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H37N3O5.2CH4O3S.H2O/c2*1-26-34(42)30-12-8-13-31(37(30)46-36(26)29-18-16-28(17-19-29)35(43)27-10-4-3-5-11-27)38(44)39-20-9-21-40-22-24-41(25-23-40)32-14-6-7-15-33(32)45-2;2*1-5(2,3)4;/h2*3-8,10-19H,9,20-25H2,1-2H3,(H,39,44);2*1H3,(H,2,3,4);1H2.

What are the key properties of bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate?

bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate has a molecular weight of 1441.69 g/mol, XLogP of 10.08, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-benzoylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide);methanesulfonic acid;hydrate is sourced from PubChem (CID 173328171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).