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

C26H25BrCl2N4O5S — CID 59923549

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

methyl 1-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-2-carboxylate (PubChem CID 59923549) has the molecular formula C26H25BrCl2N4O5S and a molecular weight of 656.39 g/mol. Its IUPAC name is methyl 1-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-2-carboxylate
• PubChem CID: 59923549
• Molecular Formula: C26H25BrCl2N4O5S
• Molecular Weight: 656.39 g/mol
• Exact Mass: 654.01
• IUPAC Name: methyl 1-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-2-carboxylate
• SMILES: COC(=O)C1CCCCN1S(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C26H25BrCl2N4O5S/c1-26(14-16-6-8-17(27)9-7-16)24(35)32(20-12-18(28)11-19(29)13-20)25-30-15-22(33(25)26)39(36,37)31-10-4-3-5-21(31)23(34)38-2/h6-9,11-13,15,21H,3-5,10,14H2,1-2H3/t21?,26-/m1/s1
• InChIKey: ANOZJSNKPYJANV-ZTDHTWSHSA-N
• XLogP: 5.30
• TPSA: 101.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.39
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 1-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-2-carboxylate (CID 59923549) is methyl 1-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-2-carboxylate.

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

The canonical SMILES for methyl 1-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1.

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

The InChIKey is ANOZJSNKPYJANV-ZTDHTWSHSA-N. The full InChI is InChI=1S/C26H25BrCl2N4O5S/c1-26(14-16-6-8-17(27)9-7-16)24(35)32(20-12-18(28)11-19(29)13-20)25-30-15-22(33(25)26)39(36,37)31-10-4-3-5-21(31)23(34)38-2/h6-9,11-13,15,21H,3-5,10,14H2,1-2H3/t21?,26-/m1/s1.

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

methyl 1-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-2-carboxylate has a molecular weight of 656.39 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 59923549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).