4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one

C267H274F4N48O27 — CID 167679351

IUPAC4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(OCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(F)(F)COCCCCN4CCN(CCCc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(F)(F)COCCCCN4CCN(CCOc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C45H45N9O4.C45H47N9O3.C45H44N8O5.C45H46N8O4.C44H47F2N7O5.C43H45F2N7O6/c1-29-8-14-40(43(55)50-29)54-44(56)35-6-2-7-38(42(35)45(54)57)47-17-4-24-58-33-12-15-41(49-27-33)53-22-20-52(21-23-53)19-3-5-32-11-9-31(26-48-32)30-10-13-34-36-28-46-18-16-37(36)51-39(34)25-30;1-30-8-14-42(44(55)50-30)54-29-38-36(45(54)56)6-2-7-39(38)47-17-4-24-57-34-12-15-43(49-27-34)53-22-20-52(21-23-53)19-3-5-33-11-9-32(26-48-33)31-10-13-35-37-28-46-18-16-40(37)51-41(35)25-31;1-29-5-13-41(43(54)49-29)53-44(55)36-12-9-33(25-37(36)45(53)56)57-22-3-23-58-34-10-14-42(48-27-34)52-20-18-51(19-21-52)17-2-4-32-8-6-31(26-47-32)30-7-11-35-38-28-46-16-15-39(38)50-40(35)24-30;1-30-5-13-42(44(54)49-30)53-29-33-24-35(9-12-37(33)45(53)55)56-22-3-23-57-36-10-14-43(48-27-36)52-20-18-51(19-21-52)17-2-4-34-8-6-32(26-47-34)31-7-11-38-39-28-46-16-15-40(39)50-41(38)25-31;1-29-9-14-38(41(54)49-29)53-42(55)34-7-4-8-39(40(34)43(53)56)58-28-44(45,46)27-57-23-3-2-17-51-19-21-52(22-20-51)18-5-6-32-12-10-31(25-48-32)30-11-13-33-35-26-47-16-15-36(35)50-37(33)24-30;1-28-7-11-36(40(53)48-28)52-41(54)32-5-4-6-37(39(32)42(52)55)58-27-43(44,45)26-56-21-3-2-15-50-16-18-51(19-17-50)20-22-57-38-12-9-30(24-47-38)29-8-10-31-33-25-46-14-13-34(33)49-35(31)23-29/h2,6-7,9-13,15-16,18,25-28,40,47,51H,1,3-5,8,14,17,19-24H2,(H,50,55);2,6-7,9-13,15-16,18,25-28,42,47,51H,1,3-5,8,14,17,19-24,29H2,(H,50,55);6-12,14-16,24-28,41,50H,1-5,13,17-23H2,(H,49,54);6-12,14-16,24-28,42,50H,1-5,13,17-23,29H2,(H,49,54);4,7-8,10-13,15-16,24-26,38,50H,1-3,5-6,9,14,17-23,27-28H2,(H,49,54);4-6,8-10,12-14,23-25,36,49H,1-3,7,11,15-22,26-27H2,(H,48,53)
InChIKeyVHFIEMXHFNHYHH-UHFFFAOYSA-N
MW4663.43 g/mol
LogP37.34
Rot. Bonds84

About 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one

4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one (PubChem CID 167679351) has the molecular formula C267H274F4N48O27 and a molecular weight of 4663.43 g/mol. Its IUPAC name is 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one
PubChem CID167679351
Molecular FormulaC267H274F4N48O27
Molecular Weight4663.43 g/mol
Exact Mass4660.15
IUPAC Name4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(OCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(F)(F)COCCCCN4CCN(CCCc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(F)(F)COCCCCN4CCN(CCOc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C45H45N9O4.C45H47N9O3.C45H44N8O5.C45H46N8O4.C44H47F2N7O5.C43H45F2N7O6/c1-29-8-14-40(43(55)50-29)54-44(56)35-6-2-7-38(42(35)45(54)57)47-17-4-24-58-33-12-15-41(49-27-33)53-22-20-52(21-23-53)19-3-5-32-11-9-31(26-48-32)30-10-13-34-36-28-46-18-16-37(36)51-39(34)25-30;1-30-8-14-42(44(55)50-30)54-29-38-36(45(54)56)6-2-7-39(38)47-17-4-24-57-34-12-15-43(49-27-34)53-22-20-52(21-23-53)19-3-5-33-11-9-32(26-48-33)31-10-13-35-37-28-46-18-16-40(37)51-41(35)25-31;1-29-5-13-41(43(54)49-29)53-44(55)36-12-9-33(25-37(36)45(53)56)57-22-3-23-58-34-10-14-42(48-27-34)52-20-18-51(19-21-52)17-2-4-32-8-6-31(26-47-32)30-7-11-35-38-28-46-16-15-39(38)50-40(35)24-30;1-30-5-13-42(44(54)49-30)53-29-33-24-35(9-12-37(33)45(53)55)56-22-3-23-57-36-10-14-43(48-27-36)52-20-18-51(19-21-52)17-2-4-34-8-6-32(26-47-34)31-7-11-38-39-28-46-16-15-40(39)50-41(38)25-31;1-29-9-14-38(41(54)49-29)53-42(55)34-7-4-8-39(40(34)43(53)56)58-28-44(45,46)27-57-23-3-2-17-51-19-21-52(22-20-51)18-5-6-32-12-10-31(25-48-32)30-11-13-33-35-26-47-16-15-36(35)50-37(33)24-30;1-28-7-11-36(40(53)48-28)52-41(54)32-5-4-6-37(39(32)42(52)55)58-27-43(44,45)26-56-21-3-2-15-50-16-18-51(19-17-50)20-22-57-38-12-9-30(24-47-38)29-8-10-31-33-25-46-14-13-34(33)49-35(31)23-29/h2,6-7,9-13,15-16,18,25-28,40,47,51H,1,3-5,8,14,17,19-24H2,(H,50,55);2,6-7,9-13,15-16,18,25-28,42,47,51H,1,3-5,8,14,17,19-24,29H2,(H,50,55);6-12,14-16,24-28,41,50H,1-5,13,17-23H2,(H,49,54);6-12,14-16,24-28,42,50H,1-5,13,17-23,29H2,(H,49,54);4,7-8,10-13,15-16,24-26,38,50H,1-3,5-6,9,14,17-23,27-28H2,(H,49,54);4-6,8-10,12-14,23-25,36,49H,1-3,7,11,15-22,26-27H2,(H,48,53)
InChIKeyVHFIEMXHFNHYHH-UHFFFAOYSA-N
XLogP37.34
TPSA830.19 Ų
H-Bond Donors14
H-Bond Acceptors57
Rotatable Bonds84
Heavy Atoms346
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004663.43
LogP ≤ 537.34
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1057

Analyze 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one with MolForge

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What is the IUPAC name of 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one?
The IUPAC name of 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one (CID 167679351) is 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one.
What is the SMILES notation for 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one?
The canonical SMILES for 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one is C=C1CCC(N2C(=O)c3ccc(OCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(F)(F)COCCCCN4CCN(CCCc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(F)(F)COCCCCN4CCN(CCOc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(OCCCOc4ccc(N5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one?
The InChIKey is VHFIEMXHFNHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N9O4.C45H47N9O3.C45H44N8O5.C45H46N8O4.C44H47F2N7O5.C43H45F2N7O6/c1-29-8-14-40(43(55)50-29)54-44(56)35-6-2-7-38(42(35)45(54)57)47-17-4-24-58-33-12-15-41(49-27-33)53-22-20-52(21-23-53)19-3-5-32-11-9-31(26-48-32)30-10-13-34-36-28-46-18-16-37(36)51-39(34)25-30;1-30-8-14-42(44(55)50-30)54-29-38-36(45(54)56)6-2-7-39(38)47-17-4-24-57-34-12-15-43(49-27-34)53-22-20-52(21-23-53)19-3-5-33-11-9-32(26-48-33)31-10-13-35-37-28-46-18-16-40(37)51-41(35)25-31;1-29-5-13-41(43(54)49-29)53-44(55)36-12-9-33(25-37(36)45(53)56)57-22-3-23-58-34-10-14-42(48-27-34)52-20-18-51(19-21-52)17-2-4-32-8-6-31(26-47-32)30-7-11-35-38-28-46-16-15-39(38)50-40(35)24-30;1-30-5-13-42(44(54)49-30)53-29-33-24-35(9-12-37(33)45(53)55)56-22-3-23-57-36-10-14-43(48-27-36)52-20-18-51(19-21-52)17-2-4-34-8-6-32(26-47-34)31-7-11-38-39-28-46-16-15-40(39)50-41(38)25-31;1-29-9-14-38(41(54)49-29)53-42(55)34-7-4-8-39(40(34)43(53)56)58-28-44(45,46)27-57-23-3-2-17-51-19-21-52(22-20-51)18-5-6-32-12-10-31(25-48-32)30-11-13-33-35-26-47-16-15-36(35)50-37(33)24-30;1-28-7-11-36(40(53)48-28)52-41(54)32-5-4-6-37(39(32)42(52)55)58-27-43(44,45)26-56-21-3-2-15-50-16-18-51(19-17-50)20-22-57-38-12-9-30(24-47-38)29-8-10-31-33-25-46-14-13-34(33)49-35(31)23-29/h2,6-7,9-13,15-16,18,25-28,40,47,51H,1,3-5,8,14,17,19-24H2,(H,50,55);2,6-7,9-13,15-16,18,25-28,42,47,51H,1,3-5,8,14,17,19-24,29H2,(H,50,55);6-12,14-16,24-28,41,50H,1-5,13,17-23H2,(H,49,54);6-12,14-16,24-28,42,50H,1-5,13,17-23,29H2,(H,49,54);4,7-8,10-13,15-16,24-26,38,50H,1-3,5-6,9,14,17-23,27-28H2,(H,49,54);4-6,8-10,12-14,23-25,36,49H,1-3,7,11,15-22,26-27H2,(H,48,53).
What are the key properties of 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one?
4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one has a molecular weight of 4663.43 g/mol, XLogP of 37.34, 84 rotatable bonds, 14 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-3-[4-[4-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[3-[[6-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]-3-pyridinyl]oxy]propylamino]-3H-isoindol-1-one is sourced from PubChem (CID 167679351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).