3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile

C37H36Cl2N6O5S — CID 91404652

IUPAC3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2c3c(-c4ccc(Cl)cc4)cc(CN4CCN(CC(=O)N5CCOCC5)CC4)c(=O)n3C[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C37H36Cl2N6O5S/c38-30-8-4-27(5-9-30)33-21-29(23-41-12-14-42(15-13-41)25-35(46)43-16-18-50-19-17-43)37(47)44-24-34(28-6-10-31(39)11-7-28)45(36(33)44)51(48,49)32-3-1-2-26(20-32)22-40/h1-11,20-21,34H,12-19,23-25H2/t34-/m0/s1
InChIKeyMHRZINDETMQAME-UMSFTDKQSA-N
MW747.71 g/mol
LogP4.62
Rot. Bonds8

About 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile

3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile (PubChem CID 91404652) has the molecular formula C37H36Cl2N6O5S and a molecular weight of 747.71 g/mol. Its IUPAC name is 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
PubChem CID91404652
Molecular FormulaC37H36Cl2N6O5S
Molecular Weight747.71 g/mol
Exact Mass746.18
IUPAC Name3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2c3c(-c4ccc(Cl)cc4)cc(CN4CCN(CC(=O)N5CCOCC5)CC4)c(=O)n3C[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C37H36Cl2N6O5S/c38-30-8-4-27(5-9-30)33-21-29(23-41-12-14-42(15-13-41)25-35(46)43-16-18-50-19-17-43)37(47)44-24-34(28-6-10-31(39)11-7-28)45(36(33)44)51(48,49)32-3-1-2-26(20-32)22-40/h1-11,20-21,34H,12-19,23-25H2/t34-/m0/s1
InChIKeyMHRZINDETMQAME-UMSFTDKQSA-N
XLogP4.62
TPSA119.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.71
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile with MolForge

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Related Compounds

3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
CID 66979083
methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
CID 66979156
1-morpholin-4-yl-2-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-1-yl]ethanone
CID 30961426
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78792801
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 36631485
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55409153
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-morpholin-4-ylethanone
CID 56757034
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide
CID 130224703
3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
CID 87320058
3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94797847
3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 24730458

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile (CID 91404652) is 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2c3c(-c4ccc(Cl)cc4)cc(CN4CCN(CC(=O)N5CCOCC5)CC4)c(=O)n3C[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?
The InChIKey is MHRZINDETMQAME-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H36Cl2N6O5S/c38-30-8-4-27(5-9-30)33-21-29(23-41-12-14-42(15-13-41)25-35(46)43-16-18-50-19-17-43)37(47)44-24-34(28-6-10-31(39)11-7-28)45(36(33)44)51(48,49)32-3-1-2-26(20-32)22-40/h1-11,20-21,34H,12-19,23-25H2/t34-/m0/s1.
What are the key properties of 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?
3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile has a molecular weight of 747.71 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2,8-bis(4-chlorophenyl)-6-[[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]methyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 91404652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).