N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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

C169H202N24O21 — CID 157324118

IUPACN,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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.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.CCN(CC)CCOc1ccc2cc1COC/C=C\CCOc1cc(ccc1OC)-c1ccnc(n1)N2.COc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIInChI=1S/C29H34N4O4.C29H36N4O4.C28H34N4O4.C28H32N4O3.C28H34N4O3.C27H32N4O3/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;1-4-33(5-2)15-18-37-26-12-10-24-19-23(26)21-35-16-7-6-8-17-36-28-20-22(9-11-27(28)34-3)25-13-14-30-29(31-24)32-25;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/h4-11,18-19H,2-3,12-17,20-21H2,1H3,(H,30,31,32);6-7,9-14,19-20H,4-5,8,15-18,21H2,1-3H3,(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)/b5-4+;7-6-;7-6+;4-3+;2*6-5+
InChIKeyBEMWZGBWYSZDFG-DKNGYSIVSA-N
MW2905.62 g/mol
LogP30.78
Rot. Bonds35

About N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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 157324118) has the molecular formula C169H202N24O21 and a molecular weight of 2905.62 g/mol. Its IUPAC name is N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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 CID157324118
Molecular FormulaC169H202N24O21
Molecular Weight2905.62 g/mol
Exact Mass2903.55
IUPAC NameN,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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.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.CCN(CC)CCOc1ccc2cc1COC/C=C\CCOc1cc(ccc1OC)-c1ccnc(n1)N2.COc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIInChI=1S/C29H34N4O4.C29H36N4O4.C28H34N4O4.C28H32N4O3.C28H34N4O3.C27H32N4O3/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;1-4-33(5-2)15-18-37-26-12-10-24-19-23(26)21-35-16-7-6-8-17-36-28-20-22(9-11-27(28)34-3)25-13-14-30-29(31-24)32-25;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/h4-11,18-19H,2-3,12-17,20-21H2,1H3,(H,30,31,32);6-7,9-14,19-20H,4-5,8,15-18,21H2,1-3H3,(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)/b5-4+;7-6-;7-6+;4-3+;2*6-5+
InChIKeyBEMWZGBWYSZDFG-DKNGYSIVSA-N
XLogP30.78
TPSA440.13 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds35
Heavy Atoms214
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002905.62
LogP ≤ 530.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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 157324118) is N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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.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.CCN(CC)CCOc1ccc2cc1COC/C=C\CCOc1cc(ccc1OC)-c1ccnc(n1)N2.COc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1.
What is the InChIKey of N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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 BEMWZGBWYSZDFG-DKNGYSIVSA-N. The full InChI is InChI=1S/C29H34N4O4.C29H36N4O4.C28H34N4O4.C28H32N4O3.C28H34N4O3.C27H32N4O3/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;1-4-33(5-2)15-18-37-26-12-10-24-19-23(26)21-35-16-7-6-8-17-36-28-20-22(9-11-27(28)34-3)25-13-14-30-29(31-24)32-25;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/h4-11,18-19H,2-3,12-17,20-21H2,1H3,(H,30,31,32);6-7,9-14,19-20H,4-5,8,15-18,21H2,1-3H3,(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)/b5-4+;7-6-;7-6+;4-3+;2*6-5+.
What are the key properties of N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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 2905.62 g/mol, XLogP of 30.78, 35 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-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-decaen-11-yl]oxy]ethanamine;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;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 157324118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).