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

C46H53N7O6 — CID 170396990

IUPACN-[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
SMILESCCc1cc(N(C)C2CCC(N(C)C(=O)c3ccc(N4CCC(CN5CCOc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)ccc1C#N
InChIInChI=1S/C46H53N7O6/c1-4-30-23-37(10-7-32(30)26-47)49(2)34-11-13-35(14-12-34)50(3)44(56)31-5-8-36(9-6-31)52-19-17-29(18-20-52)27-51-21-22-59-41-25-39-38(24-33(41)28-51)45(57)53(46(39)58)40-15-16-42(54)48-43(40)55/h5-10,23-25,29,34-35,40H,4,11-22,27-28H2,1-3H3,(H,48,54,55)
InChIKeyLPXRFKYWCQYITL-UHFFFAOYSA-N
MW799.97 g/mol
LogP5.15
Rot. Bonds9

About 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

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 (PubChem CID 170396990) has the molecular formula C46H53N7O6 and a molecular weight of 799.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170396990
Molecular FormulaC46H53N7O6
Molecular Weight799.97 g/mol
Exact Mass799.41
IUPAC NameN-[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
SMILESCCc1cc(N(C)C2CCC(N(C)C(=O)c3ccc(N4CCC(CN5CCOc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)ccc1C#N
InChIInChI=1S/C46H53N7O6/c1-4-30-23-37(10-7-32(30)26-47)49(2)34-11-13-35(14-12-34)50(3)44(56)31-5-8-36(9-6-31)52-19-17-29(18-20-52)27-51-21-22-59-41-25-39-38(24-33(41)28-51)45(57)53(46(39)58)40-15-16-42(54)48-43(40)55/h5-10,23-25,29,34-35,40H,4,11-22,27-28H2,1-3H3,(H,48,54,55)
InChIKeyLPXRFKYWCQYITL-UHFFFAOYSA-N
XLogP5.15
TPSA146.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-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-[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-[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
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-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 170395524
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-[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-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 140860798

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(N(C)C2CCC(N(C)C(=O)c3ccc(N4CCC(CN5CCOc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)ccc1C#N.
What is the InChIKey of 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?
The InChIKey is LPXRFKYWCQYITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N7O6/c1-4-30-23-37(10-7-32(30)26-47)49(2)34-11-13-35(14-12-34)50(3)44(56)31-5-8-36(9-6-31)52-19-17-29(18-20-52)27-51-21-22-59-41-25-39-38(24-33(41)28-51)45(57)53(46(39)58)40-15-16-42(54)48-43(40)55/h5-10,23-25,29,34-35,40H,4,11-22,27-28H2,1-3H3,(H,48,54,55).
What are the key properties of 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?
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 has a molecular weight of 799.97 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170396990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).