5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one

C229H206F2N34O28 — CID 167591160

IUPAC5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(OC4CN(CCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)cn5)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCOCC(F)(F)CN4CCC(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CC(OCCCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cn5)C4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC4CN(CCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)cn5)C4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCC#Cc4ccc(OC5CC(Oc6ncc(-c7ccc8c(c7)[nH]c7ccncc78)cc6C#N)C5)cn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H41N7O6.2C47H43N7O5.C45H46F2N6O7.C43H33N7O5/c1-28-6-14-42(45(55)51-28)54-46(56)38-13-11-32(22-39(38)47(54)57)58-36-26-53(27-36)18-4-3-5-31-9-10-33(24-49-31)59-34-20-35(21-34)60-44-15-8-30(23-50-44)29-7-12-37-40-25-48-17-16-41(40)52(2)43(37)19-29;1-29-6-14-43(46(55)51-29)54-26-32-19-34(11-13-39(32)47(54)56)57-38-27-53(28-38)18-4-3-5-33-9-10-35(24-49-33)58-36-21-37(22-36)59-45-15-8-31(23-50-45)30-7-12-40-41-25-48-17-16-42(41)52(2)44(40)20-30;1-29-6-14-44(46(55)51-29)54-26-32-19-34(10-13-39(32)47(54)56)53-27-38(28-53)57-18-4-2-3-5-33-9-11-35(24-49-33)58-36-21-37(22-36)59-45-15-8-31(23-50-45)30-7-12-40-41-25-48-17-16-42(41)52-43(40)20-30;1-27-3-9-39(42(54)50-27)53-43(55)35-8-6-31(22-36(35)44(53)56)58-18-17-57-26-45(46,47)25-52-15-12-30(13-16-52)59-32-20-33(21-32)60-41-10-5-29(23-49-41)28-4-7-34-37-24-48-14-11-38(37)51(2)40(34)19-28;1-25-4-11-40(41(51)48-25)50-24-29-16-31(8-10-35(29)43(50)52)53-14-2-3-30-6-7-32(22-46-30)54-33-18-34(19-33)55-42-27(20-44)15-28(21-47-42)26-5-9-36-37-23-45-13-12-38(37)49-39(36)17-26/h7-13,15-17,19,22-25,34-36,42H,1,4,6,14,18,20-21,26-27H2,2H3,(H,51,55);7-13,15-17,19-20,23-25,36-38,43H,1,4,6,14,18,21-22,26-28H2,2H3,(H,51,55);7-13,15-17,19-20,23-25,36-38,44,52H,1-2,4,6,14,18,21-22,26-28H2,(H,51,55);4-8,10-11,14,19,22-24,30,32-33,39H,1,3,9,12-13,15-18,20-21,25-26H2,2H3,(H,50,54);5-10,12-13,15-17,21-23,33-34,40,49H,1,4,11,14,18-19,24H2,(H,48,51)
InChIKeyILKGKKIDSKACQW-UHFFFAOYSA-N
MW3920.37 g/mol
LogP31.95
Rot. Bonds53

About 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one

5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one (PubChem CID 167591160) has the molecular formula C229H206F2N34O28 and a molecular weight of 3920.37 g/mol. Its IUPAC name is 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one
PubChem CID167591160
Molecular FormulaC229H206F2N34O28
Molecular Weight3920.37 g/mol
Exact Mass3917.57
IUPAC Name5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(OC4CN(CCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)cn5)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCOCC(F)(F)CN4CCC(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CC(OCCCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cn5)C4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC4CN(CCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)cn5)C4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCC#Cc4ccc(OC5CC(Oc6ncc(-c7ccc8c(c7)[nH]c7ccncc78)cc6C#N)C5)cn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H41N7O6.2C47H43N7O5.C45H46F2N6O7.C43H33N7O5/c1-28-6-14-42(45(55)51-28)54-46(56)38-13-11-32(22-39(38)47(54)57)58-36-26-53(27-36)18-4-3-5-31-9-10-33(24-49-31)59-34-20-35(21-34)60-44-15-8-30(23-50-44)29-7-12-37-40-25-48-17-16-41(40)52(2)43(37)19-29;1-29-6-14-43(46(55)51-29)54-26-32-19-34(11-13-39(32)47(54)56)57-38-27-53(28-38)18-4-3-5-33-9-10-35(24-49-33)58-36-21-37(22-36)59-45-15-8-31(23-50-45)30-7-12-40-41-25-48-17-16-42(41)52(2)44(40)20-30;1-29-6-14-44(46(55)51-29)54-26-32-19-34(10-13-39(32)47(54)56)53-27-38(28-53)57-18-4-2-3-5-33-9-11-35(24-49-33)58-36-21-37(22-36)59-45-15-8-31(23-50-45)30-7-12-40-41-25-48-17-16-42(41)52-43(40)20-30;1-27-3-9-39(42(54)50-27)53-43(55)35-8-6-31(22-36(35)44(53)56)58-18-17-57-26-45(46,47)25-52-15-12-30(13-16-52)59-32-20-33(21-32)60-41-10-5-29(23-49-41)28-4-7-34-37-24-48-14-11-38(37)51(2)40(34)19-28;1-25-4-11-40(41(51)48-25)50-24-29-16-31(8-10-35(29)43(50)52)53-14-2-3-30-6-7-32(22-46-30)54-33-18-34(19-33)55-42-27(20-44)15-28(21-47-42)26-5-9-36-37-23-45-13-12-38(37)49-39(36)17-26/h7-13,15-17,19,22-25,34-36,42H,1,4,6,14,18,20-21,26-27H2,2H3,(H,51,55);7-13,15-17,19-20,23-25,36-38,43H,1,4,6,14,18,21-22,26-28H2,2H3,(H,51,55);7-13,15-17,19-20,23-25,36-38,44,52H,1-2,4,6,14,18,21-22,26-28H2,(H,51,55);4-8,10-11,14,19,22-24,30,32-33,39H,1,3,9,12-13,15-18,20-21,25-26H2,2H3,(H,50,54);5-10,12-13,15-17,21-23,33-34,40,49H,1,4,11,14,18-19,24H2,(H,48,51)
InChIKeyILKGKKIDSKACQW-UHFFFAOYSA-N
XLogP31.95
TPSA692.45 Ų
H-Bond Donors7
H-Bond Acceptors50
Rotatable Bonds53
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003920.37
LogP ≤ 531.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1050

Analyze 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one?
The IUPAC name of 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one (CID 167591160) is 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one is C=C1CCC(N2C(=O)c3ccc(OC4CN(CCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)cn5)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCOCC(F)(F)CN4CCC(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CC(OCCCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cn5)C4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OC4CN(CCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)cn5)C4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCC#Cc4ccc(OC5CC(Oc6ncc(-c7ccc8c(c7)[nH]c7ccncc78)cc6C#N)C5)cn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one?
The InChIKey is ILKGKKIDSKACQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N7O6.2C47H43N7O5.C45H46F2N6O7.C43H33N7O5/c1-28-6-14-42(45(55)51-28)54-46(56)38-13-11-32(22-39(38)47(54)57)58-36-26-53(27-36)18-4-3-5-31-9-10-33(24-49-31)59-34-20-35(21-34)60-44-15-8-30(23-50-44)29-7-12-37-40-25-48-17-16-41(40)52(2)43(37)19-29;1-29-6-14-43(46(55)51-29)54-26-32-19-34(11-13-39(32)47(54)56)57-38-27-53(28-38)18-4-3-5-33-9-10-35(24-49-33)58-36-21-37(22-36)59-45-15-8-31(23-50-45)30-7-12-40-41-25-48-17-16-42(41)52(2)44(40)20-30;1-29-6-14-44(46(55)51-29)54-26-32-19-34(10-13-39(32)47(54)56)53-27-38(28-53)57-18-4-2-3-5-33-9-11-35(24-49-33)58-36-21-37(22-36)59-45-15-8-31(23-50-45)30-7-12-40-41-25-48-17-16-42(41)52-43(40)20-30;1-27-3-9-39(42(54)50-27)53-43(55)35-8-6-31(22-36(35)44(53)56)58-18-17-57-26-45(46,47)25-52-15-12-30(13-16-52)59-32-20-33(21-32)60-41-10-5-29(23-49-41)28-4-7-34-37-24-48-14-11-38(37)51(2)40(34)19-28;1-25-4-11-40(41(51)48-25)50-24-29-16-31(8-10-35(29)43(50)52)53-14-2-3-30-6-7-32(22-46-30)54-33-18-34(19-33)55-42-27(20-44)15-28(21-47-42)26-5-9-36-37-23-45-13-12-38(37)49-39(36)17-26/h7-13,15-17,19,22-25,34-36,42H,1,4,6,14,18,20-21,26-27H2,2H3,(H,51,55);7-13,15-17,19-20,23-25,36-38,43H,1,4,6,14,18,21-22,26-28H2,2H3,(H,51,55);7-13,15-17,19-20,23-25,36-38,44,52H,1-2,4,6,14,18,21-22,26-28H2,(H,51,55);4-8,10-11,14,19,22-24,30,32-33,39H,1,3,9,12-13,15-18,20-21,25-26H2,2H3,(H,50,54);5-10,12-13,15-17,21-23,33-34,40,49H,1,4,11,14,18-19,24H2,(H,48,51).
What are the key properties of 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one?
5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one has a molecular weight of 3920.37 g/mol, XLogP of 31.95, 53 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,2-difluoro-3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxyisoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[4-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]but-3-ynyl]azetidin-3-yl]oxy-3H-isoindol-1-one;2-[3-[[6-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]prop-1-ynyl]-3-pyridinyl]oxy]cyclobutyl]oxy-5-(5H-pyrido[4,3-b]indol-7-yl)pyridine-3-carbonitrile;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pent-4-ynoxy]azetidin-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 167591160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).