About (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
(16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene (PubChem CID 161367568) has the molecular formula C132H151FN24O13S3
and a molecular weight of 2397.01 g/mol. Its IUPAC name is (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene.
Frequently Asked Questions
What is the IUPAC name of (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
The IUPAC name of (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene (CID 161367568) is (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene.
What is the SMILES notation for (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
The canonical SMILES for (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene is CCS(=O)(=O)c1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CCS(=O)(=O)c1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1nc(ncc1C)N2.CN1C/C=C\COCc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.COCCOc1ccc2cc1CN(C)C/C=C\CCOc1cc(F)cc(c1)-c1ccnc(n1)N2.Cc1cnc2nc1-c1cccc(c1)OCC/C=C\CN(C)Cc1cc(ccc1OCCn1cncn1)N2.
What is the InChIKey of (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
The InChIKey is VQABXJYYMURWTF-GGCXEAGKSA-N. The full InChI is InChI=1S/C28H31N7O2.C27H33N5O2S.C26H29FN4O3.C26H30N4O3S.C25H28N4O3S/c1-21-17-30-28-32-24-9-10-26(37-14-12-35-20-29-19-31-35)23(15-24)18-34(2)11-4-3-5-13-36-25-8-6-7-22(16-25)27(21)33-28;1-31-12-4-5-16-33-20-23-7-9-26(35-23)24-10-11-28-27(30-24)29-22-6-8-25(21(18-22)19-31)34-17-15-32-13-2-3-14-32;1-31-10-4-3-5-11-33-23-16-19(14-21(27)17-23)24-8-9-28-26(30-24)29-22-6-7-25(20(15-22)18-31)34-13-12-32-2;1-4-34(31,32)24-12-11-22-15-21(24)18-30(3)13-6-5-7-14-33-23-10-8-9-20(16-23)25-19(2)17-27-26(28-22)29-25;1-3-33(30,31)24-11-10-21-16-20(24)18-29(2)14-5-4-6-15-32-22-9-7-8-19(17-22)23-12-13-26-25(27-21)28-23/h3-4,6-10,15-17,19-20H,5,11-14,18H2,1-2H3,(H,30,32,33);4-11,18H,2-3,12-17,19-20H2,1H3,(H,28,29,30);3-4,6-9,14-17H,5,10-13,18H2,1-2H3,(H,28,29,30);5-6,8-12,15-17H,4,7,13-14,18H2,1-3H3,(H,27,28,29);4-5,7-13,16-17H,3,6,14-15,18H2,1-2H3,(H,26,27,28)/b4-3-;5-4-;4-3-;6-5-;5-4-.
What are the key properties of (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
(16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene has a molecular weight of 2397.01 g/mol, XLogP of 23.61, 16 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-3,14-dimethyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 161367568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).