15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C193H111N25O5 — CID 157073529

IUPAC15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)Oc1cccc3nc(-c4ccc(N5c6cc7ccccc7cc6-c6ccccc6-n6c5nc5ccccc56)cc4)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(-c4ccc(N5c6ccccc6-c6ccccc6-n6c5nc5ccccc56)cc4)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(N4c5c(ccc6ccccc56)-c5ccccc5-n5c4nc4ccccc45)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(N4c5ccccc5-c5c(ccc6ccccc56)-n5c4nc4ccccc45)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(N4c5ccccc5-c5ccccc5-n5c4nc4ccc6ccccc6c45)nc-2c13
InChIInChI=1S/C43H25N5O.C39H23N5O.3C37H21N5O/c1-2-11-28-25-37-32(24-27(28)10-1)30-12-3-6-16-35(30)48-36-17-7-5-14-33(36)45-43(48)47(37)29-22-20-26(21-23-29)42-44-34-15-9-19-39-40(34)41(46-42)31-13-4-8-18-38(31)49-39;1-5-15-31-26(10-1)27-11-2-6-16-32(27)44-33-17-7-4-13-29(33)41-39(44)43(31)25-22-20-24(21-23-25)38-40-30-14-9-19-35-36(30)37(42-38)28-12-3-8-18-34(28)45-35;1-2-11-23-22(10-1)20-21-25-24-12-3-6-16-29(24)41-30-17-7-5-14-27(30)39-37(41)42(35(23)25)36-38-28-15-9-19-32-33(28)34(40-36)26-13-4-8-18-31(26)43-32;1-2-11-23-22(10-1)20-21-30-33(23)24-12-3-6-16-28(24)42(37-39-26-14-5-7-17-29(26)41(30)37)36-38-27-15-9-19-32-34(27)35(40-36)25-13-4-8-18-31(25)43-32;1-2-11-23-22(10-1)20-21-28-35(23)41-29-16-6-3-12-24(29)25-13-4-7-17-30(25)42(37(41)39-28)36-38-27-15-9-19-32-33(27)34(40-36)26-14-5-8-18-31(26)43-32/h1-25H;1-23H;3*1-21H
InChIKeyACRYAMQCIOLIKO-UHFFFAOYSA-N
MW2860.18 g/mol
LogP48.90
Rot. Bonds7

About 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 157073529) has the molecular formula C193H111N25O5 and a molecular weight of 2860.18 g/mol. Its IUPAC name is 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID157073529
Molecular FormulaC193H111N25O5
Molecular Weight2860.18 g/mol
Exact Mass2857.92
IUPAC Name15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)Oc1cccc3nc(-c4ccc(N5c6cc7ccccc7cc6-c6ccccc6-n6c5nc5ccccc56)cc4)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(-c4ccc(N5c6ccccc6-c6ccccc6-n6c5nc5ccccc56)cc4)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(N4c5c(ccc6ccccc56)-c5ccccc5-n5c4nc4ccccc45)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(N4c5ccccc5-c5c(ccc6ccccc56)-n5c4nc4ccccc45)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(N4c5ccccc5-c5ccccc5-n5c4nc4ccc6ccccc6c45)nc-2c13
InChIInChI=1S/C43H25N5O.C39H23N5O.3C37H21N5O/c1-2-11-28-25-37-32(24-27(28)10-1)30-12-3-6-16-35(30)48-36-17-7-5-14-33(36)45-43(48)47(37)29-22-20-26(21-23-29)42-44-34-15-9-19-39-40(34)41(46-42)31-13-4-8-18-38(31)49-39;1-5-15-31-26(10-1)27-11-2-6-16-32(27)44-33-17-7-4-13-29(33)41-39(44)43(31)25-22-20-24(21-23-25)38-40-30-14-9-19-35-36(30)37(42-38)28-12-3-8-18-34(28)45-35;1-2-11-23-22(10-1)20-21-25-24-12-3-6-16-29(24)41-30-17-7-5-14-27(30)39-37(41)42(35(23)25)36-38-28-15-9-19-32-33(28)34(40-36)26-13-4-8-18-31(26)43-32;1-2-11-23-22(10-1)20-21-30-33(23)24-12-3-6-16-28(24)42(37-39-26-14-5-7-17-29(26)41(30)37)36-38-27-15-9-19-32-34(27)35(40-36)25-13-4-8-18-31(25)43-32;1-2-11-23-22(10-1)20-21-28-35(23)41-29-16-6-3-12-24(29)25-13-4-7-17-30(25)42(37(41)39-28)36-38-27-15-9-19-32-33(27)34(40-36)26-14-5-8-18-31(26)43-32/h1-25H;1-23H;3*1-21H
InChIKeyACRYAMQCIOLIKO-UHFFFAOYSA-N
XLogP48.90
TPSA280.35 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds7
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002860.18
LogP ≤ 548.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 157073529) is 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc2c(c1)Oc1cccc3nc(-c4ccc(N5c6cc7ccccc7cc6-c6ccccc6-n6c5nc5ccccc56)cc4)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(-c4ccc(N5c6ccccc6-c6ccccc6-n6c5nc5ccccc56)cc4)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(N4c5c(ccc6ccccc56)-c5ccccc5-n5c4nc4ccccc45)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(N4c5ccccc5-c5c(ccc6ccccc56)-n5c4nc4ccccc45)nc-2c13.c1ccc2c(c1)Oc1cccc3nc(N4c5ccccc5-c5ccccc5-n5c4nc4ccc6ccccc6c45)nc-2c13.
What is the InChIKey of 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is ACRYAMQCIOLIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5O.C39H23N5O.3C37H21N5O/c1-2-11-28-25-37-32(24-27(28)10-1)30-12-3-6-16-35(30)48-36-17-7-5-14-33(36)45-43(48)47(37)29-22-20-26(21-23-29)42-44-34-15-9-19-39-40(34)41(46-42)31-13-4-8-18-38(31)49-39;1-5-15-31-26(10-1)27-11-2-6-16-32(27)44-33-17-7-4-13-29(33)41-39(44)43(31)25-22-20-24(21-23-25)38-40-30-14-9-19-35-36(30)37(42-38)28-12-3-8-18-34(28)45-35;1-2-11-23-22(10-1)20-21-25-24-12-3-6-16-29(24)41-30-17-7-5-14-27(30)39-37(41)42(35(23)25)36-38-28-15-9-19-32-33(28)34(40-36)26-13-4-8-18-31(26)43-32;1-2-11-23-22(10-1)20-21-30-33(23)24-12-3-6-16-28(24)42(37-39-26-14-5-7-17-29(26)41(30)37)36-38-27-15-9-19-32-34(27)35(40-36)25-13-4-8-18-31(25)43-32;1-2-11-23-22(10-1)20-21-28-35(23)41-29-16-6-3-12-24(29)25-13-4-7-17-30(25)42(37(41)39-28)36-38-27-15-9-19-32-33(27)34(40-36)26-14-5-8-18-31(26)43-32/h1-25H;1-23H;3*1-21H.
What are the key properties of 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 2860.18 g/mol, XLogP of 48.90, 7 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.020,25]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.019,24]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.020,25]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaen-17-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-[4-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 157073529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).