(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

C34H36Cl2N8O5S — CID 59923660

IUPAC(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
SMILESC[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)CCN4CCOCC4)CC3)n21
InChIInChI=1S/C34H36Cl2N8O5S/c1-34(19-24-2-4-25(5-3-24)26-20-37-23-38-21-26)32(46)43(29-17-27(35)16-28(36)18-29)33-39-22-31(44(33)34)50(47,48)42-10-8-41(9-11-42)30(45)6-7-40-12-14-49-15-13-40/h2-5,16-18,20-23H,6-15,19H2,1H3/t34-/m1/s1
InChIKeyQETHRJCUEYLEPO-UUWRZZSWSA-N
MW739.69 g/mol
LogP3.84
Rot. Bonds9

About (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (PubChem CID 59923660) has the molecular formula C34H36Cl2N8O5S and a molecular weight of 739.69 g/mol. Its IUPAC name is (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
PubChem CID59923660
Molecular FormulaC34H36Cl2N8O5S
Molecular Weight739.69 g/mol
Exact Mass738.19
IUPAC Name(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
SMILESC[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)CCN4CCOCC4)CC3)n21
InChIInChI=1S/C34H36Cl2N8O5S/c1-34(19-24-2-4-25(5-3-24)26-20-37-23-38-21-26)32(46)43(29-17-27(35)16-28(36)18-29)33-39-22-31(44(33)34)50(47,48)42-10-8-41(9-11-42)30(45)6-7-40-12-14-49-15-13-40/h2-5,16-18,20-23H,6-15,19H2,1H3/t34-/m1/s1
InChIKeyQETHRJCUEYLEPO-UUWRZZSWSA-N
XLogP3.84
TPSA134.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.69
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(R)-3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-3-methyl-5-(morpholine-4-sulfonyl)-1H-imidazo[1,2-a]imidazol-2-one
CID 24739148
4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxylic acid
CID 57723194
(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
CID 59923559
methyl 1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylate
CID 59923597
(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
CID 59923675
4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide
CID 59923765
(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[(3-fluoro-4-pyrimidin-5-ylphenyl)methyl]-5-methylimidazo[1,2-a]imidazol-6-one
CID 59923787
(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
CID 59923823
(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 69275302
1-[7-(3,5-Dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 69275303
(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one
CID 71002329
(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
CID 91212813

Frequently Asked Questions

What is the IUPAC name of (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The IUPAC name of (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (CID 59923660) is (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The canonical SMILES for (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is C[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)CCN4CCOCC4)CC3)n21.
What is the InChIKey of (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The InChIKey is QETHRJCUEYLEPO-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H36Cl2N8O5S/c1-34(19-24-2-4-25(5-3-24)26-20-37-23-38-21-26)32(46)43(29-17-27(35)16-28(36)18-29)33-39-22-31(44(33)34)50(47,48)42-10-8-41(9-11-42)30(45)6-7-40-12-14-49-15-13-40/h2-5,16-18,20-23H,6-15,19H2,1H3/t34-/m1/s1.
What are the key properties of (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one has a molecular weight of 739.69 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 59923660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).