About 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165086987) has the molecular formula C117H118ClF3N30O6
and a molecular weight of 2132.88 g/mol. Its IUPAC name is 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine.
Frequently Asked Questions
What is the IUPAC name of 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine (CID 165086987) is 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine is CCc1nn(C)c2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1nn(C)cc1C2.CCc1noc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1nn(C)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nc(C)cn1C2.CCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-n1nc(C(F)(F)F)cc1C2.Cc1ccc2c(c1)COc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cc(Cl)nn1-2.
What is the InChIKey of 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is WBHWYNDIYWEXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N6O.C23H22ClN7O.C23H21F3N6O.C23H23N5O2/c1-5-19-22-15-10-21(24(25)26-11-15)31-13-17-8-14(2)6-7-18(17)23-16(12-29(3)28-23)9-20(22)30(4)27-19;1-5-30-22-17-9-21(23(25)26-10-17)31-16(4)20-8-14(2)6-7-19(20)24-28-15(3)12-29(24)13-18(22)11-27-30;1-13-2-5-19-16(6-13)12-32-20-7-15(10-26-23(20)25)22-18(8-17-9-21(24)28-31(17)19)27-29-30(22)11-14-3-4-14;1-3-31-21-14(11-29-31)7-17-9-20(23(24,25)26)30-32(17)18-5-4-13(2)6-16(18)12-33-19-8-15(21)10-28-22(19)27;1-4-18-21-14-8-20(23(24)25-10-14)29-12-16-7-13(2)5-6-17(16)22-15(11-28(3)26-22)9-19(21)30-27-18/h6-8,10-12H,5,9,13H2,1-4H3,(H2,25,26);6-12,16H,5,13H2,1-4H3,(H2,25,26);2,5-7,9-10,14H,3-4,8,11-12H2,1H3,(H2,25,26);4-6,8-11H,3,7,12H2,1-2H3,(H2,27,28);5-8,10-11H,4,9,12H2,1-3H3,(H2,24,25).
What are the key properties of 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 2132.88 g/mol, XLogP of 20.93, 6 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-3-(cyclopropylmethyl)-16-methyl-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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-ethyl-10,16-dimethyl-5,20-dioxa-4,10,11,23-tetrazapentacyclo[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-16-methyl-10-(trifluoromethyl)-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-ethyl-5,10,16-trimethyl-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-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165086987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).