(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one

C25H25BrCl2N4O4S — CID 59923759

IUPAC(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
SMILESCOC1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C25H25BrCl2N4O4S/c1-25(14-16-3-5-17(26)6-4-16)23(33)31(20-12-18(27)11-19(28)13-20)24-29-15-22(32(24)25)37(34,35)30-9-7-21(36-2)8-10-30/h3-6,11-13,15,21H,7-10,14H2,1-2H3/t25-/m1/s1
InChIKeyGHBWIZGXNHNNMK-RUZDIDTESA-N
MW628.38 g/mol
LogP5.39
Rot. Bonds6

About (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one

(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one (PubChem CID 59923759) has the molecular formula C25H25BrCl2N4O4S and a molecular weight of 628.38 g/mol. Its IUPAC name is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
PubChem CID59923759
Molecular FormulaC25H25BrCl2N4O4S
Molecular Weight628.38 g/mol
Exact Mass626.02
IUPAC Name(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
SMILESCOC1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C25H25BrCl2N4O4S/c1-25(14-16-3-5-17(26)6-4-16)23(33)31(20-12-18(27)11-19(28)13-20)24-29-15-22(32(24)25)37(34,35)30-9-7-21(36-2)8-10-30/h3-6,11-13,15,21H,7-10,14H2,1-2H3/t25-/m1/s1
InChIKeyGHBWIZGXNHNNMK-RUZDIDTESA-N
XLogP5.39
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.38
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate
CID 18337802
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
CID 11410955
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-piperidin-1-ylsulfonylimidazo[1,2-a]imidazol-6-one
CID 11433367
4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde
CID 18337912
3-(4-acetylpiperazin-1-yl)sulfonyl-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[1,2-a]imidazol-6-one
CID 18337952
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
CID 18337987
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
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(3-oxopyrrolidin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
CID 59923822
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
CID 59923630
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
CID 59923670
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-methyl-3-oxopiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
CID 18338024
4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide
CID 18337906

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?
The IUPAC name of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one (CID 59923759) is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?
The canonical SMILES for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one is COC1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?
The InChIKey is GHBWIZGXNHNNMK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25BrCl2N4O4S/c1-25(14-16-3-5-17(26)6-4-16)23(33)31(20-12-18(27)11-19(28)13-20)24-29-15-22(32(24)25)37(34,35)30-9-7-21(36-2)8-10-30/h3-6,11-13,15,21H,7-10,14H2,1-2H3/t25-/m1/s1.
What are the key properties of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one has a molecular weight of 628.38 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-methoxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 59923759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).