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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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

C136H160N22O14S — CID 158653664

IUPACN'-[(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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)COC/1.C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1.CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.Cc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1N1CCN(C)CC1)N2.c1cc2cc(c1)-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC1CC1COC2
InChIInChI=1S/C29H34N4O3.C28H33N5O2.C27H33N5O2.C26H30N4O4.C26H30N4O3S/c1-2-11-33(10-1)12-13-36-28-7-6-26-16-25(28)20-35-19-24-15-23(24)18-34-17-21-4-3-5-22(14-21)27-8-9-30-29(31-26)32-27;1-21-18-29-28-30-25-8-9-26(33-12-10-32(2)11-13-33)24(17-25)20-35-15-4-3-14-34-19-22-6-5-7-23(16-22)27(21)31-28;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;1-2-10-30(9-1)11-14-33-25-6-5-22-15-20(25)17-31-12-3-4-13-32-18-23-16-21(19-34-23)24-7-8-27-26(28-22)29-24/h3-9,14,16,23-24H,1-2,10-13,15,17-20H2,(H,30,31,32);3-9,16-18H,10-15,19-20H2,1-2H3,(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);3-8,15-16,19H,1-2,9-14,17-18H2,(H,27,28,29)/b;4-3+;5-4+;4-3-;4-3+
InChIKeyIBWAUUFPGSBGIG-GZHISCIRSA-N
MW2358.98 g/mol
LogP23.67
Rot. Bonds17

About 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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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'-[(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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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 158653664) has the molecular formula C136H160N22O14S and a molecular weight of 2358.98 g/mol. Its IUPAC name is 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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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.

Molecular Properties

Compound NameN'-[(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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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 CID158653664
Molecular FormulaC136H160N22O14S
Molecular Weight2358.98 g/mol
Exact Mass2357.22
IUPAC NameN'-[(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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)COC/1.C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1.CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.Cc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1N1CCN(C)CC1)N2.c1cc2cc(c1)-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC1CC1COC2
InChIInChI=1S/C29H34N4O3.C28H33N5O2.C27H33N5O2.C26H30N4O4.C26H30N4O3S/c1-2-11-33(10-1)12-13-36-28-7-6-26-16-25(28)20-35-19-24-15-23(24)18-34-17-21-4-3-5-22(14-21)27-8-9-30-29(31-26)32-27;1-21-18-29-28-30-25-8-9-26(33-12-10-32(2)11-13-33)24(17-25)20-35-15-4-3-14-34-19-22-6-5-7-23(16-22)27(21)31-28;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;1-2-10-30(9-1)11-14-33-25-6-5-22-15-20(25)17-31-12-3-4-13-32-18-23-16-21(19-34-23)24-7-8-27-26(28-22)29-24/h3-9,14,16,23-24H,1-2,10-13,15,17-20H2,(H,30,31,32);3-9,16-18H,10-15,19-20H2,1-2H3,(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);3-8,15-16,19H,1-2,9-14,17-18H2,(H,27,28,29)/b;4-3+;5-4+;4-3-;4-3+
InChIKeyIBWAUUFPGSBGIG-GZHISCIRSA-N
XLogP23.67
TPSA344.86 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds17
Heavy Atoms173
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002358.98
LogP ≤ 523.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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'-[(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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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 158653664) is 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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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'-[(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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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'-[(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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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)-c2csc(c2)COC/1.C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1.CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.Cc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1N1CCN(C)CC1)N2.c1cc2cc(c1)-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC1CC1COC2.
What is the InChIKey of 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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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 IBWAUUFPGSBGIG-GZHISCIRSA-N. The full InChI is InChI=1S/C29H34N4O3.C28H33N5O2.C27H33N5O2.C26H30N4O4.C26H30N4O3S/c1-2-11-33(10-1)12-13-36-28-7-6-26-16-25(28)20-35-19-24-15-23(24)18-34-17-21-4-3-5-22(14-21)27-8-9-30-29(31-26)32-27;1-21-18-29-28-30-25-8-9-26(33-12-10-32(2)11-13-33)24(17-25)20-35-15-4-3-14-34-19-22-6-5-7-23(16-22)27(21)31-28;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;1-2-10-30(9-1)11-14-33-25-6-5-22-15-20(25)17-31-12-3-4-13-32-18-23-16-21(19-34-23)24-7-8-27-26(28-22)29-24/h3-9,14,16,23-24H,1-2,10-13,15,17-20H2,(H,30,31,32);3-9,16-18H,10-15,19-20H2,1-2H3,(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);3-8,15-16,19H,1-2,9-14,17-18H2,(H,27,28,29)/b;4-3+;5-4+;4-3-;4-3+.
What are the key properties of 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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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'-[(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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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 2358.98 g/mol, XLogP of 23.67, 17 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-3-methyl-11-(4-methylpiperazin-1-yl)-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;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene;11-(2-pyrrolidin-1-ylethoxy)-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-nonaene;(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 158653664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).