23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine

C144H146N38O6S — CID 164968675

IUPAC23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCc1nn(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCc1nnn2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C#N)cc1C2.CCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nscc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C1CCC1)Cc1cnn(C)c1-2
InChIInChI=1S/C26H28N6O.C25H28N6O.C24H23N7O.C24H20N6O.C23H25N7O.C22H22N6OS/c1-15-7-8-21-22(9-15)16(2)33-23-11-19(12-28-26(23)27)24-17(10-18-13-29-31(3)25(18)21)14-30-32(24)20-5-4-6-20;1-6-20-23-16-11-22(25(26)27-12-16)32-15(3)19-9-14(2)7-8-18(19)24-17(13-30(4)29-24)10-21(23)31(5)28-20;1-4-30-23-16(13-28-30)8-19-10-18(11-25)29-31(19)21-6-5-14(2)7-20(21)15(3)32-22-9-17(23)12-27-24(22)26;1-14-5-6-19-20(8-14)15(2)31-21-9-17(11-28-24(21)26)23-18(10-25)12-29-30(23)13-16-4-3-7-27-22(16)19;1-5-19-22-15-9-20(23(24)25-10-15)31-14(3)18-8-13(2)6-7-17(18)21-16(11-29(4)27-21)12-30(22)28-26-19;1-4-28-21-14-9-19(22(23)24-10-14)29-13(3)17-7-12(2)5-6-16(17)20-15(11-30-26-20)8-18(21)25-27-28/h7-9,11-14,16,20H,4-6,10H2,1-3H3,(H2,27,28);7-9,11-13,15H,6,10H2,1-5H3,(H2,26,27);5-7,9-10,12-13,15H,4,8H2,1-3H3,(H2,26,27);3-9,11-12,15H,13H2,1-2H3,(H2,26,28);6-11,14H,5,12H2,1-4H3,(H2,24,25);5-7,9-11,13H,4,8H2,1-3H3,(H2,23,24)
InChIKeyCUYYMFPUMFVTDJ-UHFFFAOYSA-N
MW2537.08 g/mol
LogP25.73
Rot. Bonds5

About 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine

23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine (PubChem CID 164968675) has the molecular formula C144H146N38O6S and a molecular weight of 2537.08 g/mol. Its IUPAC name is 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine
PubChem CID164968675
Molecular FormulaC144H146N38O6S
Molecular Weight2537.08 g/mol
Exact Mass2535.20
IUPAC Name23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCc1nn(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCc1nnn2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C#N)cc1C2.CCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nscc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C1CCC1)Cc1cnn(C)c1-2
InChIInChI=1S/C26H28N6O.C25H28N6O.C24H23N7O.C24H20N6O.C23H25N7O.C22H22N6OS/c1-15-7-8-21-22(9-15)16(2)33-23-11-19(12-28-26(23)27)24-17(10-18-13-29-31(3)25(18)21)14-30-32(24)20-5-4-6-20;1-6-20-23-16-11-22(25(26)27-12-16)32-15(3)19-9-14(2)7-8-18(19)24-17(13-30(4)29-24)10-21(23)31(5)28-20;1-4-30-23-16(13-28-30)8-19-10-18(11-25)29-31(19)21-6-5-14(2)7-20(21)15(3)32-22-9-17(23)12-27-24(22)26;1-14-5-6-19-20(8-14)15(2)31-21-9-17(11-28-24(21)26)23-18(10-25)12-29-30(23)13-16-4-3-7-27-22(16)19;1-5-19-22-15-9-20(23(24)25-10-15)31-14(3)18-8-13(2)6-7-17(18)21-16(11-29(4)27-21)12-30(22)28-26-19;1-4-28-21-14-9-19(22(23)24-10-14)29-13(3)17-7-12(2)5-6-16(17)20-15(11-30-26-20)8-18(21)25-27-28/h7-9,11-14,16,20H,4-6,10H2,1-3H3,(H2,27,28);7-9,11-13,15H,6,10H2,1-5H3,(H2,26,27);5-7,9-10,12-13,15H,4,8H2,1-3H3,(H2,26,27);3-9,11-12,15H,13H2,1-2H3,(H2,26,28);6-11,14H,5,12H2,1-4H3,(H2,24,25);5-7,9-11,13H,4,8H2,1-3H3,(H2,23,24)
InChIKeyCUYYMFPUMFVTDJ-UHFFFAOYSA-N
XLogP25.73
TPSA566.18 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds5
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002537.08
LogP ≤ 525.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Analyze 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine (CID 164968675) is 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine is CCc1nn(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCc1nnn2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C#N)cc1C2.CCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nscc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C1CCC1)Cc1cnn(C)c1-2.
What is the InChIKey of 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is CUYYMFPUMFVTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O.C25H28N6O.C24H23N7O.C24H20N6O.C23H25N7O.C22H22N6OS/c1-15-7-8-21-22(9-15)16(2)33-23-11-19(12-28-26(23)27)24-17(10-18-13-29-31(3)25(18)21)14-30-32(24)20-5-4-6-20;1-6-20-23-16-11-22(25(26)27-12-16)32-15(3)19-9-14(2)7-8-18(19)24-17(13-30(4)29-24)10-21(23)31(5)28-20;1-4-30-23-16(13-28-30)8-19-10-18(11-25)29-31(19)21-6-5-14(2)7-20(21)15(3)32-22-9-17(23)12-27-24(22)26;1-14-5-6-19-20(8-14)15(2)31-21-9-17(11-28-24(21)26)23-18(10-25)12-29-30(23)13-16-4-3-7-27-22(16)19;1-5-19-22-15-9-20(23(24)25-10-15)31-14(3)18-8-13(2)6-7-17(18)21-16(11-29(4)27-21)12-30(22)28-26-19;1-4-28-21-14-9-19(22(23)24-10-14)29-13(3)17-7-12(2)5-6-16(17)20-15(11-30-26-20)8-18(21)25-27-28/h7-9,11-14,16,20H,4-6,10H2,1-3H3,(H2,27,28);7-9,11-13,15H,6,10H2,1-5H3,(H2,26,27);5-7,9-10,12-13,15H,4,8H2,1-3H3,(H2,26,27);3-9,11-12,15H,13H2,1-2H3,(H2,26,28);6-11,14H,5,12H2,1-4H3,(H2,24,25);5-7,9-11,13H,4,8H2,1-3H3,(H2,23,24).
What are the key properties of 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine?
23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 2537.08 g/mol, XLogP of 25.73, 5 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;22-amino-3-ethyl-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaene-10-carbonitrile;3-cyclobutyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-5,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 164968675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).