N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

C42H44ClN7O5 — CID 163768735

IUPACN-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
SMILESCN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(=O)c2ccc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N([C@H]4CCC(=O)NC4=O)C6=O)CC3)cc2)CC1
InChIInChI=1S/C42H44ClN7O5/c1-47(33-9-4-27(21-44)36(43)20-33)31-10-5-30(6-11-31)45-39(52)26-2-7-32(8-3-26)49-16-14-25(15-17-49)22-48-23-28-18-34-35(19-29(28)24-48)42(55)50(41(34)54)37-12-13-38(51)46-40(37)53/h2-4,7-9,18-20,25,30-31,37H,5-6,10-17,22-24H2,1H3,(H,45,52)(H,46,51,53)/t30?,31?,37-/m0/s1
InChIKeyMEPKQCKLIQMSOK-IFIUYEPMSA-N
MW762.31 g/mol
LogP5.02
Rot. Bonds8

About N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 163768735) has the molecular formula C42H44ClN7O5 and a molecular weight of 762.31 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
PubChem CID163768735
Molecular FormulaC42H44ClN7O5
Molecular Weight762.31 g/mol
Exact Mass761.31
IUPAC NameN-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
SMILESCN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(=O)c2ccc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N([C@H]4CCC(=O)NC4=O)C6=O)CC3)cc2)CC1
InChIInChI=1S/C42H44ClN7O5/c1-47(33-9-4-27(21-44)36(43)20-33)31-10-5-30(6-11-31)45-39(52)26-2-7-32(8-3-26)49-16-14-25(15-17-49)22-48-23-28-18-34-35(19-29(28)24-48)42(55)50(41(34)54)37-12-13-38(51)46-40(37)53/h2-4,7-9,18-20,25,30-31,37H,5-6,10-17,22-24H2,1H3,(H,45,52)(H,46,51,53)/t30?,31?,37-/m0/s1
InChIKeyMEPKQCKLIQMSOK-IFIUYEPMSA-N
XLogP5.02
TPSA146.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.31
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide with MolForge

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Related Compounds

N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide
CID 170513898
2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile
CID 166847422
N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1,3-dihydroisoindole-5-carboxamide
CID 168856327
N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 166847386
N-cyclobutyl-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 170393324
N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 166847306
N-[7-(3-chloro-4-cyanophenoxy)spiro[3.5]nonan-2-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 170390776
N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 166846876
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-fluorobenzamide
CID 170397327
N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
CID 168856316
N-[4-(4-cyano-3-ethyl-N-methylanilino)cyclohexyl]-4-[4-[[8-(2,6-dioxopiperidin-3-yl)-7,9-dioxo-3,5-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazepin-4-yl]methyl]piperidin-1-yl]-N-methylbenzamide
CID 170396990
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]benzamide
CID 134414302

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?
The IUPAC name of N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (CID 163768735) is N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?
The canonical SMILES for N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is CN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(=O)c2ccc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N([C@H]4CCC(=O)NC4=O)C6=O)CC3)cc2)CC1.
What is the InChIKey of N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?
The InChIKey is MEPKQCKLIQMSOK-IFIUYEPMSA-N. The full InChI is InChI=1S/C42H44ClN7O5/c1-47(33-9-4-27(21-44)36(43)20-33)31-10-5-30(6-11-31)45-39(52)26-2-7-32(8-3-26)49-16-14-25(15-17-49)22-48-23-28-18-34-35(19-29(28)24-48)42(55)50(41(34)54)37-12-13-38(51)46-40(37)53/h2-4,7-9,18-20,25,30-31,37H,5-6,10-17,22-24H2,1H3,(H,45,52)(H,46,51,53)/t30?,31?,37-/m0/s1.
What are the key properties of N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?
N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 762.31 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]-4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 163768735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).