N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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

C161H185N23O19 — CID 157054440

IUPACN,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.C1=C\COc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.CCN(CC)CCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.CCN(CC)CCOc1ccc2cc1COC/C=C/COc1cc(ccc1OC)-c1ccnc(n1)N2.CCN(CC)CCOc1ccc2cc1COC/C=C/COc1cccc(c1)-c1ccnc(n1)N2.COc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIInChI=1S/C29H34N4O4.C28H34N4O4.C28H32N4O3.C28H34N4O3.C27H32N4O3.C21H19N3O2/c1-34-27-8-6-22-18-23(27)20-35-15-4-5-16-36-21-24-19-25(31-29-30-11-10-26(22)32-29)7-9-28(24)37-17-14-33-12-2-3-13-33;1-4-32(5-2)14-17-36-25-11-9-23-18-22(25)20-34-15-6-7-16-35-27-19-21(8-10-26(27)33-3)24-12-13-29-28(30-23)31-24;1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26;1-3-32(4-2)14-17-35-27-11-10-25-19-24(27)21-34-16-6-5-15-33-20-22-8-7-9-23(18-22)26-12-13-29-28(30-25)31-26;1-3-31(4-2)14-17-34-26-11-10-23-18-22(26)20-32-15-5-6-16-33-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-2-12-25-18-8-4-6-16(14-18)20-10-11-22-21(24-20)23-17-7-5-9-19(15-17)26-13-3-1/h4-11,18-19H,2-3,12-17,20-21H2,1H3,(H,30,31,32);6-13,18-19H,4-5,14-17,20H2,1-3H3,(H,29,30,31);3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31);5-13,18-19H,3-4,14-17,20-21H2,1-2H3,(H,29,30,31);5-13,18-19H,3-4,14-17,20H2,1-2H3,(H,28,29,30);1,3-11,14-15H,2,12-13H2,(H,22,23,24)/b5-4+;7-6+;4-3+;2*6-5+;3-1-
InChIKeyAAOWKRIAMIFAAZ-AMJFGRPFSA-N
MW2746.39 g/mol
LogP29.91
Rot. Bonds28

About N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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

N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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 (PubChem CID 157054440) has the molecular formula C161H185N23O19 and a molecular weight of 2746.39 g/mol. Its IUPAC name is N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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.

Molecular Properties

Compound NameN,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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
PubChem CID157054440
Molecular FormulaC161H185N23O19
Molecular Weight2746.39 g/mol
Exact Mass2744.42
IUPAC NameN,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.C1=C\COc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.CCN(CC)CCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.CCN(CC)CCOc1ccc2cc1COC/C=C/COc1cc(ccc1OC)-c1ccnc(n1)N2.CCN(CC)CCOc1ccc2cc1COC/C=C/COc1cccc(c1)-c1ccnc(n1)N2.COc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIInChI=1S/C29H34N4O4.C28H34N4O4.C28H32N4O3.C28H34N4O3.C27H32N4O3.C21H19N3O2/c1-34-27-8-6-22-18-23(27)20-35-15-4-5-16-36-21-24-19-25(31-29-30-11-10-26(22)32-29)7-9-28(24)37-17-14-33-12-2-3-13-33;1-4-32(5-2)14-17-36-25-11-9-23-18-22(25)20-34-15-6-7-16-35-27-19-21(8-10-26(27)33-3)24-12-13-29-28(30-23)31-24;1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26;1-3-32(4-2)14-17-35-27-11-10-25-19-24(27)21-34-16-6-5-15-33-20-22-8-7-9-23(18-22)26-12-13-29-28(30-25)31-26;1-3-31(4-2)14-17-34-26-11-10-23-18-22(26)20-32-15-5-6-16-33-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-2-12-25-18-8-4-6-16(14-18)20-10-11-22-21(24-20)23-17-7-5-9-19(15-17)26-13-3-1/h4-11,18-19H,2-3,12-17,20-21H2,1H3,(H,30,31,32);6-13,18-19H,4-5,14-17,20H2,1-3H3,(H,29,30,31);3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31);5-13,18-19H,3-4,14-17,20-21H2,1-2H3,(H,29,30,31);5-13,18-19H,3-4,14-17,20H2,1-2H3,(H,28,29,30);1,3-11,14-15H,2,12-13H2,(H,22,23,24)/b5-4+;7-6+;4-3+;2*6-5+;3-1-
InChIKeyAAOWKRIAMIFAAZ-AMJFGRPFSA-N
XLogP29.91
TPSA418.43 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds28
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002746.39
LogP ≤ 529.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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?
The IUPAC name of N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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 (CID 157054440) is N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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.
What is the SMILES notation for N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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?
The canonical SMILES for N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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 is C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.C1=C\COc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.CCN(CC)CCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.CCN(CC)CCOc1ccc2cc1COC/C=C/COc1cc(ccc1OC)-c1ccnc(n1)N2.CCN(CC)CCOc1ccc2cc1COC/C=C/COc1cccc(c1)-c1ccnc(n1)N2.COc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1.
What is the InChIKey of N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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?
The InChIKey is AAOWKRIAMIFAAZ-AMJFGRPFSA-N. The full InChI is InChI=1S/C29H34N4O4.C28H34N4O4.C28H32N4O3.C28H34N4O3.C27H32N4O3.C21H19N3O2/c1-34-27-8-6-22-18-23(27)20-35-15-4-5-16-36-21-24-19-25(31-29-30-11-10-26(22)32-29)7-9-28(24)37-17-14-33-12-2-3-13-33;1-4-32(5-2)14-17-36-25-11-9-23-18-22(25)20-34-15-6-7-16-35-27-19-21(8-10-26(27)33-3)24-12-13-29-28(30-23)31-24;1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26;1-3-32(4-2)14-17-35-27-11-10-25-19-24(27)21-34-16-6-5-15-33-20-22-8-7-9-23(18-22)26-12-13-29-28(30-25)31-26;1-3-31(4-2)14-17-34-26-11-10-23-18-22(26)20-32-15-5-6-16-33-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-2-12-25-18-8-4-6-16(14-18)20-10-11-22-21(24-20)23-17-7-5-9-19(15-17)26-13-3-1/h4-11,18-19H,2-3,12-17,20-21H2,1H3,(H,30,31,32);6-13,18-19H,4-5,14-17,20H2,1-3H3,(H,29,30,31);3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31);5-13,18-19H,3-4,14-17,20-21H2,1-2H3,(H,29,30,31);5-13,18-19H,3-4,14-17,20H2,1-2H3,(H,28,29,30);1,3-11,14-15H,2,12-13H2,(H,22,23,24)/b5-4+;7-6+;4-3+;2*6-5+;3-1-.
What are the key properties of N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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?
N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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 has a molecular weight of 2746.39 g/mol, XLogP of 29.91, 28 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(16E)-21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]ethanamine;2-[[(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]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;2-[[(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaen-11-yl]oxy]-N,N-diethylethanamine;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-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 is sourced from PubChem (CID 157054440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).