About (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
(19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (PubChem CID 159909860) has the molecular formula C112H102ClN35O7
and a molecular weight of 2085.74 g/mol. Its IUPAC name is (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.
Frequently Asked Questions
What is the IUPAC name of (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (CID 159909860) is (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1CC21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cn1nncc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)N(C)c1ccnn1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Oc1ccnn1-2.Cc1ccc2c(c1Cl)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Oc1ccnn1-2.
What is the InChIKey of (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The InChIKey is NXAXTBJCQHHKIS-OOCMONHISA-N. The full InChI is InChI=1S/C23H22N8O.C23H23N5O.C22H18ClN7O2.C22H20N8O.C22H19N7O2/c1-13-5-6-17-16(9-13)14(2)32-19-10-15(12-26-22(19)25)21-18(11-24)30(4)28-23(21)29(3)20-7-8-27-31(17)20;1-12-4-5-16-17(6-12)13(2)29-21-9-15(11-26-23(21)25)22-19(8-14-7-18(14)16)27-28(3)20(22)10-24;1-11-4-5-14-18(20(11)23)12(2)31-16-8-13(10-26-21(16)25)19-15(9-24)29(3)28-22(19)32-17-6-7-27-30(14)17;1-12-4-5-15-16(6-12)13(2)31-20-7-14(9-25-22(20)24)21-17(27-29(3)18(21)8-23)11-30-19(15)10-26-28-30;1-12-4-5-16-15(8-12)13(2)30-18-9-14(11-25-21(18)24)20-17(10-23)28(3)27-22(20)31-19-6-7-26-29(16)19/h5-10,12,14H,1-4H3,(H2,25,26);4-6,9,11,13-14,18H,7-8H2,1-3H3,(H2,25,26);4-8,10,12H,1-3H3,(H2,25,26);4-7,9-10,13H,11H2,1-3H3,(H2,24,25);4-9,11,13H,1-3H3,(H2,24,25)/t14-;13-,14?,18?;12-;2*13-/m11111/s1.
What are the key properties of (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
(19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile has a molecular weight of 2085.74 g/mol, XLogP of 18.70, 0 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-17-chloro-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,7,16,19-tetramethyl-20-oxa-4,5,7,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-20-oxa-4,5,8,9,10,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-18-oxa-4,5,21-triazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is sourced from PubChem (CID 159909860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).