2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione

C262H272F6N42O27 — CID 167572136

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cn5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCC(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCN(CCCc5ccc(-c6ccc7c8cnccc8n(CC(F)(F)F)c7c6)cn5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCN(CCCc5ncc(-c6ccc7c8cnccc8n(C)c7c6)cc5C(F)(F)F)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCCCCCN4CCN(CCCc5ccc(-c6ccc7c8cnccc8n(C)c7c6)cn5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H44N8O5.2C44H46F3N7O4.C44H46N6O6.C43H49N7O3.C41H41N7O5/c1-28-4-12-42(44(55)50-28)54-45(56)37-11-8-32(22-38(37)46(54)57)53-19-17-52(18-20-53)16-2-3-31-7-9-33(26-48-31)58-34-23-35(24-34)59-43-13-6-30(25-49-43)29-5-10-36-39-27-47-15-14-40(39)51-41(36)21-29;1-28-8-13-39(41(55)50-28)54-42(56)33-12-10-31(25-34(33)43(54)57)58-22-5-3-4-16-52-18-20-53(21-19-52)17-6-7-37-36(44(45,46)47)23-30(26-49-37)29-9-11-32-35-27-48-15-14-38(35)51(2)40(32)24-29;1-29-7-14-39(41(55)50-29)54-42(56)35-13-11-33(25-36(35)43(54)57)58-23-4-2-3-17-51-19-21-52(22-20-51)18-5-6-32-10-8-31(26-49-32)30-9-12-34-37-27-48-16-15-38(37)53(40(34)24-30)28-44(45,46)47;1-27-5-11-40(42(51)47-27)50-43(52)35-10-8-31(24-36(35)44(50)53)54-20-4-2-3-17-49-18-14-30(15-19-49)55-32-22-33(23-32)56-41-12-7-29(25-46-41)28-6-9-34-37-26-45-16-13-38(37)48-39(34)21-28;1-30-8-15-40(42(51)46-30)50-29-33-25-35(12-14-36(33)43(50)52)53-24-5-3-4-18-48-20-22-49(23-21-48)19-6-7-34-11-9-32(27-45-34)31-10-13-37-38-28-44-17-16-39(38)47(2)41(37)26-31;1-25-3-9-37(39(49)44-25)48-40(50)32-8-6-28(20-33(32)41(48)51)47-16-14-46(15-17-47)13-2-18-52-29-21-30(22-29)53-38-10-5-27(23-43-38)26-4-7-31-34-24-42-12-11-35(34)45-36(31)19-26/h5-11,13-15,21-22,25-27,34-35,42,51H,1-4,12,16-20,23-24H2,(H,50,55);9-12,14-15,23-27,39H,1,3-8,13,16-22H2,2H3,(H,50,55);8-13,15-16,24-27,39H,1-7,14,17-23,28H2,(H,50,55);6-10,12-13,16,21,24-26,30,32-33,40,48H,1-5,11,14-15,17-20,22-23H2,(H,47,51);9-14,16-17,25-28,40H,1,3-8,15,18-24,29H2,2H3,(H,46,51);4-8,10-12,19-20,23-24,29-30,37,45H,1-3,9,13-18,21-22H2,(H,44,49)
InChIKeyGAVLUOZVVUWGKZ-UHFFFAOYSA-N
MW4555.31 g/mol
LogP38.75
Rot. Bonds74

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione (PubChem CID 167572136) has the molecular formula C262H272F6N42O27 and a molecular weight of 4555.31 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
PubChem CID167572136
Molecular FormulaC262H272F6N42O27
Molecular Weight4555.31 g/mol
Exact Mass4552.11
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cn5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCC(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCN(CCCc5ccc(-c6ccc7c8cnccc8n(CC(F)(F)F)c7c6)cn5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCN(CCCc5ncc(-c6ccc7c8cnccc8n(C)c7c6)cc5C(F)(F)F)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCCCCCN4CCN(CCCc5ccc(-c6ccc7c8cnccc8n(C)c7c6)cn5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H44N8O5.2C44H46F3N7O4.C44H46N6O6.C43H49N7O3.C41H41N7O5/c1-28-4-12-42(44(55)50-28)54-45(56)37-11-8-32(22-38(37)46(54)57)53-19-17-52(18-20-53)16-2-3-31-7-9-33(26-48-31)58-34-23-35(24-34)59-43-13-6-30(25-49-43)29-5-10-36-39-27-47-15-14-40(39)51-41(36)21-29;1-28-8-13-39(41(55)50-28)54-42(56)33-12-10-31(25-34(33)43(54)57)58-22-5-3-4-16-52-18-20-53(21-19-52)17-6-7-37-36(44(45,46)47)23-30(26-49-37)29-9-11-32-35-27-48-15-14-38(35)51(2)40(32)24-29;1-29-7-14-39(41(55)50-29)54-42(56)35-13-11-33(25-36(35)43(54)57)58-23-4-2-3-17-51-19-21-52(22-20-51)18-5-6-32-10-8-31(26-49-32)30-9-12-34-37-27-48-16-15-38(37)53(40(34)24-30)28-44(45,46)47;1-27-5-11-40(42(51)47-27)50-43(52)35-10-8-31(24-36(35)44(50)53)54-20-4-2-3-17-49-18-14-30(15-19-49)55-32-22-33(23-32)56-41-12-7-29(25-46-41)28-6-9-34-37-26-45-16-13-38(37)48-39(34)21-28;1-30-8-15-40(42(51)46-30)50-29-33-25-35(12-14-36(33)43(50)52)53-24-5-3-4-18-48-20-22-49(23-21-48)19-6-7-34-11-9-32(27-45-34)31-10-13-37-38-28-44-17-16-39(38)47(2)41(37)26-31;1-25-3-9-37(39(49)44-25)48-40(50)32-8-6-28(20-33(32)41(48)51)47-16-14-46(15-17-47)13-2-18-52-29-21-30(22-29)53-38-10-5-27(23-43-38)26-4-7-31-34-24-42-12-11-35(34)45-36(31)19-26/h5-11,13-15,21-22,25-27,34-35,42,51H,1-4,12,16-20,23-24H2,(H,50,55);9-12,14-15,23-27,39H,1,3-8,13,16-22H2,2H3,(H,50,55);8-13,15-16,24-27,39H,1-7,14,17-23,28H2,(H,50,55);6-10,12-13,16,21,24-26,30,32-33,40,48H,1-5,11,14-15,17-20,22-23H2,(H,47,51);9-14,16-17,25-28,40H,1,3-8,15,18-24,29H2,2H3,(H,46,51);4-8,10-12,19-20,23-24,29-30,37,45H,1-3,9,13-18,21-22H2,(H,44,49)
InChIKeyGAVLUOZVVUWGKZ-UHFFFAOYSA-N
XLogP38.75
TPSA739.48 Ų
H-Bond Donors9
H-Bond Acceptors54
Rotatable Bonds74
Heavy Atoms337
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004555.31
LogP ≤ 538.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1054

Analyze 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione (CID 167572136) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cn5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCC(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCN(CCCc5ccc(-c6ccc7c8cnccc8n(CC(F)(F)F)c7c6)cn5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCN(CCCc5ncc(-c6ccc7c8cnccc8n(C)c7c6)cc5C(F)(F)F)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCCCCCN4CCN(CCCc5ccc(-c6ccc7c8cnccc8n(C)c7c6)cn5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
The InChIKey is GAVLUOZVVUWGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N8O5.2C44H46F3N7O4.C44H46N6O6.C43H49N7O3.C41H41N7O5/c1-28-4-12-42(44(55)50-28)54-45(56)37-11-8-32(22-38(37)46(54)57)53-19-17-52(18-20-53)16-2-3-31-7-9-33(26-48-31)58-34-23-35(24-34)59-43-13-6-30(25-49-43)29-5-10-36-39-27-47-15-14-40(39)51-41(36)21-29;1-28-8-13-39(41(55)50-28)54-42(56)33-12-10-31(25-34(33)43(54)57)58-22-5-3-4-16-52-18-20-53(21-19-52)17-6-7-37-36(44(45,46)47)23-30(26-49-37)29-9-11-32-35-27-48-15-14-38(35)51(2)40(32)24-29;1-29-7-14-39(41(55)50-29)54-42(56)35-13-11-33(25-36(35)43(54)57)58-23-4-2-3-17-51-19-21-52(22-20-51)18-5-6-32-10-8-31(26-49-32)30-9-12-34-37-27-48-16-15-38(37)53(40(34)24-30)28-44(45,46)47;1-27-5-11-40(42(51)47-27)50-43(52)35-10-8-31(24-36(35)44(50)53)54-20-4-2-3-17-49-18-14-30(15-19-49)55-32-22-33(23-32)56-41-12-7-29(25-46-41)28-6-9-34-37-26-45-16-13-38(37)48-39(34)21-28;1-30-8-15-40(42(51)46-30)50-29-33-25-35(12-14-36(33)43(50)52)53-24-5-3-4-18-48-20-22-49(23-21-48)19-6-7-34-11-9-32(27-45-34)31-10-13-37-38-28-44-17-16-39(38)47(2)41(37)26-31;1-25-3-9-37(39(49)44-25)48-40(50)32-8-6-28(20-33(32)41(48)51)47-16-14-46(15-17-47)13-2-18-52-29-21-30(22-29)53-38-10-5-27(23-43-38)26-4-7-31-34-24-42-12-11-35(34)45-36(31)19-26/h5-11,13-15,21-22,25-27,34-35,42,51H,1-4,12,16-20,23-24H2,(H,50,55);9-12,14-15,23-27,39H,1,3-8,13,16-22H2,2H3,(H,50,55);8-13,15-16,24-27,39H,1-7,14,17-23,28H2,(H,50,55);6-10,12-13,16,21,24-26,30,32-33,40,48H,1-5,11,14-15,17-20,22-23H2,(H,47,51);9-14,16-17,25-28,40H,1,3-8,15,18-24,29H2,2H3,(H,46,51);4-8,10-12,19-20,23-24,29-30,37,45H,1-3,9,13-18,21-22H2,(H,44,49).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione has a molecular weight of 4555.31 g/mol, XLogP of 38.75, 74 rotatable bonds, 9 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]propyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione is sourced from PubChem (CID 167572136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).