About N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene
N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene (PubChem CID 159069110) has the molecular formula C139H166N22O15
and a molecular weight of 2385.00 g/mol. Its IUPAC name is N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene.
Frequently Asked Questions
What is the IUPAC name of N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene?
The IUPAC name of N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene (CID 159069110) is N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene.
What is the SMILES notation for N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene?
The canonical SMILES for N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene is C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1.C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1.CCN(CC)CCOc1ccc2cc1COCC1CC1COCc1cccc(c1)-c1nc(ncc1C)N2.CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.Cc1ccc2cc1-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COC/C=C/COC2.
What is the InChIKey of N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene?
The InChIKey is JZKREYLVUHCPAM-NLWRXOTBSA-N. The full InChI is InChI=1S/C30H38N4O3.C29H34N4O3.C27H31N5O3.C27H33N5O2.C26H30N4O4/c1-4-34(5-2)11-12-37-28-10-9-27-15-26(28)20-36-19-25-14-24(25)18-35-17-22-7-6-8-23(13-22)29-21(3)16-31-30(32-27)33-29;1-22-6-7-23-18-26(22)27-10-11-30-29(32-27)31-25-8-9-28(36-17-14-33-12-2-3-13-33)24(19-25)21-35-16-5-4-15-34-20-23;1-2-10-32(9-1)11-14-35-26-6-5-24-16-23(26)20-34-13-4-3-12-33-19-21-15-22(18-28-17-21)25-7-8-29-27(30-24)31-25;1-31(2)13-14-32(3)26-10-9-24-18-23(26)20-34-16-5-4-15-33-19-21-7-6-8-22(17-21)25-11-12-28-27(29-24)30-25;1-2-10-30(9-1)11-14-33-24-6-5-22-16-21(24)19-32-13-4-3-12-31-17-20-15-25(34-18-20)23-7-8-27-26(28-22)29-23/h6-10,13,15-16,24-25H,4-5,11-12,14,17-20H2,1-3H3,(H,31,32,33);4-11,18-19H,2-3,12-17,20-21H2,1H3,(H,30,31,32);3-8,15-18H,1-2,9-14,19-20H2,(H,29,30,31);4-12,17-18H,13-16,19-20H2,1-3H3,(H,28,29,30);3-8,15-16,18H,1-2,9-14,17,19H2,(H,27,28,29)/b;5-4+;4-3+;5-4+;4-3-.
What are the key properties of N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene?
N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene has a molecular weight of 2385.00 g/mol, XLogP of 24.28, 22 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(3-methyl-14,20-dioxa-5,7,28-triazapentacyclo[20.3.1.12,6.18,12.016,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-11-yl)oxy]ethanamine;N'-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(16E)-24-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 159069110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).