4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

C190H204F9N29O20 — CID 164948980

IUPAC4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC.C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CCOCCOc6ccc(Cn7c(C)c(C#N)c(-c8ccc(C#N)cc8)c7C)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(CCCCn6c(=O)n(-c7ccc(C#N)c(C(F)(F)F)c7)c7ccccc76)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(CCCn6c(=O)n(-c7ccc(C#N)c(C(F)(F)F)c7)c7ccccc76)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(c6ccc(Cn7c(=O)n(-c8ccc(C#N)c(C(F)(F)F)c8)c8ccccc87)cc6)CC5)C(C)C)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C49H48F3N7O5.C49H54N8O5.C46H50F3N7O5.C45H48F3N7O5.CH4/c1-29(2)56(36-22-38(23-36)64-37-15-16-39-40(25-37)47(62)59(46(39)61)44-17-8-30(3)54-45(44)60)27-32-18-20-55(21-19-32)34-12-9-31(10-13-34)28-57-42-6-4-5-7-43(42)58(48(57)63)35-14-11-33(26-53)41(24-35)49(50,51)52;1-33-4-15-45(47(58)52-33)57-48(59)42-14-11-40(28-43(42)49(57)60)55-22-20-54(21-23-55)31-38-16-18-53(19-17-38)24-25-61-26-27-62-41-12-7-37(8-13-41)32-56-34(2)44(30-51)46(35(56)3)39-9-5-36(29-50)6-10-39;1-28(2)54(33-22-35(23-33)61-34-13-14-36-37(25-34)44(59)56(43(36)58)41-15-10-29(3)51-42(41)57)27-30-16-20-52(21-17-30)18-6-7-19-53-39-8-4-5-9-40(39)55(45(53)60)32-12-11-31(26-50)38(24-32)46(47,48)49;1-27(2)53(32-21-34(22-32)60-33-12-13-35-36(24-33)43(58)55(42(35)57)40-14-9-28(3)50-41(40)56)26-29-15-19-51(20-16-29)17-6-18-52-38-7-4-5-8-39(38)54(44(52)59)31-11-10-30(25-49)37(23-31)45(46,47)48;/h4-7,9-16,24-25,29,32,36,38,44H,3,8,17-23,27-28H2,1-2H3,(H,54,60);5-14,28,38,45H,1,4,15-27,31-32H2,2-3H3,(H,52,58);4-5,8-9,11-14,24-25,28,30,33,35,41H,3,6-7,10,15-23,27H2,1-2H3,(H,51,57);4-5,7-8,10-13,23-24,27,29,32,34,40H,3,6,9,14-22,26H2,1-2H3,(H,50,56);1H4
InChIKeyAGOOUPCPLODOSF-UHFFFAOYSA-N
MW3384.89 g/mol
LogP27.55
Rot. Bonds50

About 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164948980) has the molecular formula C190H204F9N29O20 and a molecular weight of 3384.89 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID164948980
Molecular FormulaC190H204F9N29O20
Molecular Weight3384.89 g/mol
Exact Mass3382.57
IUPAC Name4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC.C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CCOCCOc6ccc(Cn7c(C)c(C#N)c(-c8ccc(C#N)cc8)c7C)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(CCCCn6c(=O)n(-c7ccc(C#N)c(C(F)(F)F)c7)c7ccccc76)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(CCCn6c(=O)n(-c7ccc(C#N)c(C(F)(F)F)c7)c7ccccc76)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(c6ccc(Cn7c(=O)n(-c8ccc(C#N)c(C(F)(F)F)c8)c8ccccc87)cc6)CC5)C(C)C)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C49H48F3N7O5.C49H54N8O5.C46H50F3N7O5.C45H48F3N7O5.CH4/c1-29(2)56(36-22-38(23-36)64-37-15-16-39-40(25-37)47(62)59(46(39)61)44-17-8-30(3)54-45(44)60)27-32-18-20-55(21-19-32)34-12-9-31(10-13-34)28-57-42-6-4-5-7-43(42)58(48(57)63)35-14-11-33(26-53)41(24-35)49(50,51)52;1-33-4-15-45(47(58)52-33)57-48(59)42-14-11-40(28-43(42)49(57)60)55-22-20-54(21-23-55)31-38-16-18-53(19-17-38)24-25-61-26-27-62-41-12-7-37(8-13-41)32-56-34(2)44(30-51)46(35(56)3)39-9-5-36(29-50)6-10-39;1-28(2)54(33-22-35(23-33)61-34-13-14-36-37(25-34)44(59)56(43(36)58)41-15-10-29(3)51-42(41)57)27-30-16-20-52(21-17-30)18-6-7-19-53-39-8-4-5-9-40(39)55(45(53)60)32-12-11-31(26-50)38(24-32)46(47,48)49;1-27(2)53(32-21-34(22-32)60-33-12-13-35-36(24-33)43(58)55(42(35)57)40-14-9-28(3)50-41(40)56)26-29-15-19-51(20-16-29)17-6-18-52-38-7-4-5-8-39(38)54(44(52)59)31-11-10-30(25-49)37(23-31)45(46,47)48;/h4-7,9-16,24-25,29,32,36,38,44H,3,8,17-23,27-28H2,1-2H3,(H,54,60);5-14,28,38,45H,1,4,15-27,31-32H2,2-3H3,(H,52,58);4-5,8-9,11-14,24-25,28,30,33,35,41H,3,6-7,10,15-23,27H2,1-2H3,(H,51,57);4-5,7-8,10-13,23-24,27,29,32,34,40H,3,6,9,14-22,26H2,1-2H3,(H,50,56);1H4
InChIKeyAGOOUPCPLODOSF-UHFFFAOYSA-N
XLogP27.55
TPSA545.90 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds50
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003384.89
LogP ≤ 527.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164948980) is 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is C.C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CCOCCOc6ccc(Cn7c(C)c(C#N)c(-c8ccc(C#N)cc8)c7C)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(CCCCn6c(=O)n(-c7ccc(C#N)c(C(F)(F)F)c7)c7ccccc76)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(CCCn6c(=O)n(-c7ccc(C#N)c(C(F)(F)F)c7)c7ccccc76)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(c6ccc(Cn7c(=O)n(-c8ccc(C#N)c(C(F)(F)F)c8)c8ccccc87)cc6)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is AGOOUPCPLODOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48F3N7O5.C49H54N8O5.C46H50F3N7O5.C45H48F3N7O5.CH4/c1-29(2)56(36-22-38(23-36)64-37-15-16-39-40(25-37)47(62)59(46(39)61)44-17-8-30(3)54-45(44)60)27-32-18-20-55(21-19-32)34-12-9-31(10-13-34)28-57-42-6-4-5-7-43(42)58(48(57)63)35-14-11-33(26-53)41(24-35)49(50,51)52;1-33-4-15-45(47(58)52-33)57-48(59)42-14-11-40(28-43(42)49(57)60)55-22-20-54(21-23-55)31-38-16-18-53(19-17-38)24-25-61-26-27-62-41-12-7-37(8-13-41)32-56-34(2)44(30-51)46(35(56)3)39-9-5-36(29-50)6-10-39;1-28(2)54(33-22-35(23-33)61-34-13-14-36-37(25-34)44(59)56(43(36)58)41-15-10-29(3)51-42(41)57)27-30-16-20-52(21-17-30)18-6-7-19-53-39-8-4-5-9-40(39)55(45(53)60)32-12-11-31(26-50)38(24-32)46(47,48)49;1-27(2)53(32-21-34(22-32)60-33-12-13-35-36(24-33)43(58)55(42(35)57)40-14-9-28(3)50-41(40)56)26-29-15-19-51(20-16-29)17-6-18-52-38-7-4-5-8-39(38)54(44(52)59)31-11-10-30(25-49)37(23-31)45(46,47)48;/h4-7,9-16,24-25,29,32,36,38,44H,3,8,17-23,27-28H2,1-2H3,(H,54,60);5-14,28,38,45H,1,4,15-27,31-32H2,2-3H3,(H,52,58);4-5,8-9,11-14,24-25,28,30,33,35,41H,3,6-7,10,15-23,27H2,1-2H3,(H,51,57);4-5,7-8,10-13,23-24,27,29,32,34,40H,3,6,9,14-22,26H2,1-2H3,(H,50,56);1H4.
What are the key properties of 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 3384.89 g/mol, XLogP of 27.55, 50 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2,5-dimethyl-1-[[4-[2-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrole-3-carbonitrile;methane;4-[3-[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]butyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[4-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]phenyl]methyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[3-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]propyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164948980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).