About 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine
22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine (PubChem CID 165055985) has the molecular formula C122H126F2N32O6
and a molecular weight of 2174.56 g/mol. Its IUPAC name is 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine.
Frequently Asked Questions
What is the IUPAC name of 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine?
The IUPAC name of 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine (CID 165055985) is 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine.
What is the SMILES notation for 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine?
The canonical SMILES for 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine is CCc1noc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nncn1C2.CCn1nc2c(c1C#N)-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nccc1C2.CCn1ncc2c1-c1ccc(C)cc1C(C)Oc1nc(cnc1N)-c1c(cnn1C)C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cc(C(F)F)nn1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nn(C)c1CC1CC1)Cc1cn(C)nc1-2.
What is the InChIKey of 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine?
The InChIKey is QKUJWCVLXHSWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O.C26H26F2N6O.C24H23N7O.C23H25N7O.C22H22N6O2/c1-15-5-8-20-21(9-15)16(2)34-24-12-18(13-29-27(24)28)25-22(11-19-14-32(3)31-26(19)20)30-33(4)23(25)10-17-6-7-17;1-14-3-6-22-20(7-14)15(2)35-23-9-18(11-30-26(23)29)24-17(12-31-33(24)13-16-4-5-16)8-19-10-21(25(27)28)32-34(19)22;1-4-30-21(12-25)23-16-10-22(24(26)27-13-16)32-15(3)18-9-14(2)5-6-20(18)31-17(7-8-28-31)11-19(23)29-30;1-5-30-20-15(11-27-30)9-16-10-26-29(4)21(16)19-12-25-22(24)23(28-19)31-14(3)18-8-13(2)6-7-17(18)20;1-4-17-20-14-8-18(21(23)24-9-14)29-13(3)16-7-12(2)5-6-15(16)22-26-25-11-28(22)10-19(20)30-27-17/h5,8-9,12-14,16-17H,6-7,10-11H2,1-4H3,(H2,28,29);3,6-7,9-12,15-16,25H,4-5,8,13H2,1-2H3,(H2,29,30);5-10,13,15H,4,11H2,1-3H3,(H2,26,27);6-8,10-12,14H,5,9H2,1-4H3,(H2,24,25);5-9,11,13H,4,10H2,1-3H3,(H2,23,24).
What are the key properties of 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine?
22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine has a molecular weight of 2174.56 g/mol, XLogP of 21.79, 8 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-4-ethyl-16,19-dimethyl-20-oxa-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;3-(cyclopropylmethyl)-10-(difluoromethyl)-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-decaen-22-amine;3-(cyclopropylmethyl)-4,10,16,19-tetramethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-5,20-dioxa-4,8,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine;11-ethyl-3,16,19-trimethyl-20-oxa-3,4,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8(12),9,13(18),14,16,21(25),22-decaen-22-amine is sourced from PubChem (CID 165055985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).