methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate

C27H26BrCl2N5O6S — CID 18338101

About methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate

methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate (PubChem CID 18338101) has the molecular formula C27H26BrCl2N5O6S and a molecular weight of 699.41 g/mol. Its IUPAC name is methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate
• PubChem CID: 18338101
• Molecular Formula: C27H26BrCl2N5O6S
• Molecular Weight: 699.41 g/mol
• Exact Mass: 697.02
• IUPAC Name: methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate
• SMILES: COC(=O)CC(=O)N1CCN(S(=O)(=O)c2cnc3n2C(C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
• InChI: InChI=1S/C27H26BrCl2N5O6S/c1-27(15-17-3-5-18(28)6-4-17)25(38)34(21-12-19(29)11-20(30)13-21)26-31-16-23(35(26)27)42(39,40)33-9-7-32(8-10-33)22(36)14-24(37)41-2/h3-6,11-13,16H,7-10,14-15H2,1-2H3
• InChIKey: WXSXEMNCKOZKHH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 122.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.41
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate?

The IUPAC name of methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate (CID 18338101) is methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate.

What is the SMILES notation for methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate?

The canonical SMILES for methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCN(S(=O)(=O)c2cnc3n2C(C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1.

What is the InChIKey of methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate?

The InChIKey is WXSXEMNCKOZKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrCl2N5O6S/c1-27(15-17-3-5-18(28)6-4-17)25(38)34(21-12-19(29)11-20(30)13-21)26-31-16-23(35(26)27)42(39,40)33-9-7-32(8-10-33)22(36)14-24(37)41-2/h3-6,11-13,16H,7-10,14-15H2,1-2H3.

What are the key properties of methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate?

methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate has a molecular weight of 699.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 18338101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).