(19R)-22-amino-4,10,16,19-tetramethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-11-oxo-20-oxa-4,5,8,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-10-oxo-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,11,16,19-tetramethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,10,13(18),14,16,21,23-nonaene-3-carbonitrile
C116H112N38O8 — CID 159431302
Data last refreshed: (MolForge compound catalog, from PubChem)
About (19R)-22-amino-4,10,16,19-tetramethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-11-oxo-20-oxa-4,5,8,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-10-oxo-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,11,16,19-tetramethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,10,13(18),14,16,21,23-nonaene-3-carbonitrile
(19R)-22-amino-4,10,16,19-tetramethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-11-oxo-20-oxa-4,5,8,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-10-oxo-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,11,16,19-tetramethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,10,13(18),14,16,21,23-nonaene-3-carbonitrile (PubChem CID 159431302) has the molecular formula C116H112N38O8 and a molecular weight of 2166.43 g/mol. Its IUPAC name is (19R)-22-amino-4,10,16,19-tetramethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-11-oxo-20-oxa-4,5,8,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-10-oxo-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,11,16,19-tetramethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,10,13(18),14,16,21,23-nonaene-3-carbonitrile.
Molecular Properties
| Compound Name | (19R)-22-amino-4,10,16,19-tetramethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-11-oxo-20-oxa-4,5,8,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-10-oxo-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,11,16,19-tetramethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,10,13(18),14,16,21,23-nonaene-3-carbonitrile |
|---|---|
| PubChem CID | 159431302 |
| Molecular Formula | C116H112N38O8 |
| Molecular Weight | 2166.43 g/mol |
| Exact Mass | 2164.95 |
| IUPAC Name | (19R)-22-amino-4,10,16,19-tetramethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-11-oxo-20-oxa-4,5,8,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,9,16,19-tetramethyl-10-oxo-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,11,16,19-tetramethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,10,13(18),14,16,21,23-nonaene-3-carbonitrile |
| SMILES | Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1CC=NN21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1cc(=O)n(C)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1nn(C)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cn1c(C)nc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2cc(=O)n1C |
| InChI | InChI=1S/2C24H23N7O2.C23H22N8O2.C23H22N8O.C22H22N8O/c1-13-5-6-19-17(7-13)14(2)33-21-8-15(12-27-24(21)26)23-18(28-29(3)20(23)11-25)9-16-10-22(32)30(4)31(16)19;1-13-5-6-16-17(7-13)14(2)33-21-8-15(11-27-24(21)26)23-18(28-29(3)20(23)10-25)12-31-19(16)9-22(32)30(31)4;1-12-5-6-18-16(7-12)13(2)33-20-8-15(10-26-22(20)25)21-17(28-29(4)19(21)9-24)11-30-14(3)27-23(32)31(18)30;1-12-5-6-15-16(7-12)13(2)32-20-8-14(11-26-23(20)25)21-17(27-30(3)19(21)10-24)9-18-22(15)29-31(4)28-18;1-13-4-5-18-16(8-13)14(2)31-20-9-15(11-25-22(20)24)21-17(27-28(3)19(21)10-23)12-29-7-6-26-30(18)29/h5-8,10,12,14H,9H2,1-4H3,(H2,26,27);5-9,11,14H,12H2,1-4H3,(H2,26,27);5-8,10,13H,11H2,1-4H3,(H2,25,26);5-8,11,13H,9H2,1-4H3,(H2,25,26);4-6,8-9,11,14H,7,12H2,1-3H3,(H2,24,25)/t2*14-;2*13-;14-/m11111/s1 |
| InChIKey | LRACSDKSLRBULE-ONFLGGJCSA-N |
| XLogP | 14.10 |
| TPSA | 591.98 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2166.43 |
| LogP ≤ 5 | 14.10 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 46 |
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