3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C184H183F2N31O29 — CID 164974644

IUPAC3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C1NCCc2c(-c3ccc(CN(C)C(=O)COc4c(OC)cc(/N=N/c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4OC)cc3)[nH]c3cc(F)cc1c23.C=C1NCCc2c(-c3ccc(CN(C)CCOc4c(OC)cc(/N=N/c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4OC)cc3)[nH]c3cc(F)cc1c23.C=CCn1c(=O)c2cnc(Cc3ccc(N4CCN(C(=O)COc5c(OC)cc(/N=N/c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5OC)CC4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCN(C)Cc1ccc(C2=C3CCNC(=O)c4cc(C)cc(c43)C2)cc1
InChIInChI=1S/C51H53N11O8.C47H48N6O8.C43H40FN7O7.C43H42FN7O6/c1-7-20-61-50(67)35-28-52-42(54-47(35)62(61)43-13-9-12-41(53-43)51(2,3)4)25-31-14-16-33(17-15-31)58-21-23-59(24-22-58)45(64)30-70-46-39(68-5)26-32(27-40(46)69-6)56-57-37-11-8-10-34-36(37)29-60(49(34)66)38-18-19-44(63)55-48(38)65;1-27-19-30-21-35(33-16-17-48-45(56)36(20-27)43(30)33)29-12-10-28(11-13-29)24-52(2)18-6-7-32(54)26-61-44-40(59-3)22-31(23-41(44)60-4)50-51-38-9-5-8-34-37(38)25-53(47(34)58)39-14-15-42(55)49-46(39)57;1-23-30-16-26(44)17-33-39(30)29(14-15-45-23)40(46-33)25-10-8-24(9-11-25)20-50(2)38(53)22-58-41-35(56-3)18-27(19-36(41)57-4)48-49-32-7-5-6-28-31(32)21-51(43(28)55)34-12-13-37(52)47-42(34)54;1-24-31-18-27(44)19-34-39(31)30(14-15-45-24)40(46-34)26-10-8-25(9-11-26)22-50(2)16-17-57-41-36(55-3)20-28(21-37(41)56-4)48-49-33-7-5-6-29-32(33)23-51(43(29)54)35-12-13-38(52)47-42(35)53/h7-17,26-28,38H,1,18-25,29-30H2,2-6H3,(H,55,63,65);5,8-13,19-20,22-23,39H,6-7,14-18,21,24-26H2,1-4H3,(H,48,56)(H,49,55,57);5-11,16-19,34,45-46H,1,12-15,20-22H2,2-4H3,(H,47,52,54);5-11,18-21,35,45-46H,1,12-17,22-23H2,2-4H3,(H,47,52,53)/b57-56+;51-50+;2*49-48+
InChIKeyDPHUOSOANQHWJR-YUESLTSPSA-N
MW3330.67 g/mol
LogP25.74
Rot. Bonds52

About 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164974644) has the molecular formula C184H183F2N31O29 and a molecular weight of 3330.67 g/mol. Its IUPAC name is 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID164974644
Molecular FormulaC184H183F2N31O29
Molecular Weight3330.67 g/mol
Exact Mass3328.38
IUPAC Name3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C1NCCc2c(-c3ccc(CN(C)C(=O)COc4c(OC)cc(/N=N/c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4OC)cc3)[nH]c3cc(F)cc1c23.C=C1NCCc2c(-c3ccc(CN(C)CCOc4c(OC)cc(/N=N/c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4OC)cc3)[nH]c3cc(F)cc1c23.C=CCn1c(=O)c2cnc(Cc3ccc(N4CCN(C(=O)COc5c(OC)cc(/N=N/c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5OC)CC4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCN(C)Cc1ccc(C2=C3CCNC(=O)c4cc(C)cc(c43)C2)cc1
InChIInChI=1S/C51H53N11O8.C47H48N6O8.C43H40FN7O7.C43H42FN7O6/c1-7-20-61-50(67)35-28-52-42(54-47(35)62(61)43-13-9-12-41(53-43)51(2,3)4)25-31-14-16-33(17-15-31)58-21-23-59(24-22-58)45(64)30-70-46-39(68-5)26-32(27-40(46)69-6)56-57-37-11-8-10-34-36(37)29-60(49(34)66)38-18-19-44(63)55-48(38)65;1-27-19-30-21-35(33-16-17-48-45(56)36(20-27)43(30)33)29-12-10-28(11-13-29)24-52(2)18-6-7-32(54)26-61-44-40(59-3)22-31(23-41(44)60-4)50-51-38-9-5-8-34-37(38)25-53(47(34)58)39-14-15-42(55)49-46(39)57;1-23-30-16-26(44)17-33-39(30)29(14-15-45-23)40(46-33)25-10-8-24(9-11-25)20-50(2)38(53)22-58-41-35(56-3)18-27(19-36(41)57-4)48-49-32-7-5-6-28-31(32)21-51(43(28)55)34-12-13-37(52)47-42(34)54;1-24-31-18-27(44)19-34-39(31)30(14-15-45-24)40(46-34)26-10-8-25(9-11-26)22-50(2)16-17-57-41-36(55-3)20-28(21-37(41)56-4)48-49-33-7-5-6-29-32(33)23-51(43(29)54)35-12-13-38(52)47-42(35)53/h7-17,26-28,38H,1,18-25,29-30H2,2-6H3,(H,55,63,65);5,8-13,19-20,22-23,39H,6-7,14-18,21,24-26H2,1-4H3,(H,48,56)(H,49,55,57);5-11,16-19,34,45-46H,1,12-15,20-22H2,2-4H3,(H,47,52,54);5-11,18-21,35,45-46H,1,12-17,22-23H2,2-4H3,(H,47,52,53)/b57-56+;51-50+;2*49-48+
InChIKeyDPHUOSOANQHWJR-YUESLTSPSA-N
XLogP25.74
TPSA693.31 Ų
H-Bond Donors9
H-Bond Acceptors47
Rotatable Bonds52
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003330.67
LogP ≤ 525.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164974644) is 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=C1NCCc2c(-c3ccc(CN(C)C(=O)COc4c(OC)cc(/N=N/c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4OC)cc3)[nH]c3cc(F)cc1c23.C=C1NCCc2c(-c3ccc(CN(C)CCOc4c(OC)cc(/N=N/c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4OC)cc3)[nH]c3cc(F)cc1c23.C=CCn1c(=O)c2cnc(Cc3ccc(N4CCN(C(=O)COc5c(OC)cc(/N=N/c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5OC)CC4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCN(C)Cc1ccc(C2=C3CCNC(=O)c4cc(C)cc(c43)C2)cc1.
What is the InChIKey of 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DPHUOSOANQHWJR-YUESLTSPSA-N. The full InChI is InChI=1S/C51H53N11O8.C47H48N6O8.C43H40FN7O7.C43H42FN7O6/c1-7-20-61-50(67)35-28-52-42(54-47(35)62(61)43-13-9-12-41(53-43)51(2,3)4)25-31-14-16-33(17-15-31)58-21-23-59(24-22-58)45(64)30-70-46-39(68-5)26-32(27-40(46)69-6)56-57-37-11-8-10-34-36(37)29-60(49(34)66)38-18-19-44(63)55-48(38)65;1-27-19-30-21-35(33-16-17-48-45(56)36(20-27)43(30)33)29-12-10-28(11-13-29)24-52(2)18-6-7-32(54)26-61-44-40(59-3)22-31(23-41(44)60-4)50-51-38-9-5-8-34-37(38)25-53(47(34)58)39-14-15-42(55)49-46(39)57;1-23-30-16-26(44)17-33-39(30)29(14-15-45-23)40(46-33)25-10-8-24(9-11-25)20-50(2)38(53)22-58-41-35(56-3)18-27(19-36(41)57-4)48-49-32-7-5-6-28-31(32)21-51(43(28)55)34-12-13-37(52)47-42(34)54;1-24-31-18-27(44)19-34-39(31)30(14-15-45-24)40(46-34)26-10-8-25(9-11-26)22-50(2)16-17-57-41-36(55-3)20-28(21-37(41)56-4)48-49-33-7-5-6-29-32(33)23-51(43(29)54)35-12-13-38(52)47-42(35)53/h7-17,26-28,38H,1,18-25,29-30H2,2-6H3,(H,55,63,65);5,8-13,19-20,22-23,39H,6-7,14-18,21,24-26H2,1-4H3,(H,48,56)(H,49,55,57);5-11,16-19,34,45-46H,1,12-15,20-22H2,2-4H3,(H,47,52,54);5-11,18-21,35,45-46H,1,12-17,22-23H2,2-4H3,(H,47,52,53)/b57-56+;51-50+;2*49-48+.
What are the key properties of 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 3330.67 g/mol, XLogP of 25.74, 52 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[3,5-dimethoxy-4-[5-[methyl-[[4-(6-methyl-9-oxo-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]amino]-2-oxopentoxy]phenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylacetamide;3-[7-[[4-[2-[[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164974644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).