(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile
C139H135N31O19 — CID 161203478
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile
SMILESCCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1(CC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1(CCC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1(COC1)C2=O
InChIInChI=1S/C24H26N6O3.C24H23N5O3.C23H21N5O4.C23H21N5O3.C23H23N5O3.C22H21N5O3/c1-13-6-7-16-17(8-13)14(2)32-19-9-15(11-27-23(19)26)21-18(10-25)30(5)28-24(21)33-20(22(16)31)12-29(3)4;1-13-5-6-16-17(9-13)14(2)31-19-10-15(12-27-22(19)26)20-18(11-25)29(3)28-23(20)32-24(21(16)30)7-4-8-24;1-12-4-5-15-16(6-12)13(2)31-18-7-14(9-26-21(18)25)19-17(8-24)28(3)27-22(19)32-23(20(15)29)10-30-11-23;1-12-4-5-15-16(8-12)13(2)30-18-9-14(11-26-21(18)25)19-17(10-24)28(3)27-22(19)31-23(6-7-23)20(15)29;1-5-18-21(29)15-7-6-12(2)8-16(15)13(3)30-19-9-14(11-26-22(19)25)20-17(10-24)28(4)27-23(20)31-18;1-11-5-6-15-16(7-11)12(2)29-18-8-14(10-25-21(18)24)19-17(9-23)27(4)26-22(19)30-13(3)20(15)28/h6-9,11,14,20H,12H2,1-5H3,(H2,26,27);5-6,9-10,12,14H,4,7-8H2,1-3H3,(H2,26,27);4-7,9,13H,10-11H2,1-3H3,(H2,25,26);4-5,8-9,11,13H,6-7H2,1-3H3,(H2,25,26);6-9,11,13,18H,5H2,1-4H3,(H2,25,26);5-8,10,12-13H,1-4H3,(H2,24,25)/t14-,20?;14-;2*13-;13-,18?;12-,13?/m111111/s1
InChIKeyUVHHEZSAWUXZIP-RGFMAHSOSA-N
MW2543.81 g/mol
LogP20.08
Rot. Bonds3
About (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile
(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile (PubChem CID 161203478) has the molecular formula C139H135N31O19 and a molecular weight of 2543.81 g/mol. Its IUPAC name is (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile.
Molecular Properties
| Compound Name | (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile |
|---|---|
| PubChem CID | 161203478 |
| Molecular Formula | C139H135N31O19 |
| Molecular Weight | 2543.81 g/mol |
| Exact Mass | 2542.06 |
| IUPAC Name | (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile |
| SMILES | CCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1(CC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1(CCC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1(COC1)C2=O |
| InChI | InChI=1S/C24H26N6O3.C24H23N5O3.C23H21N5O4.C23H21N5O3.C23H23N5O3.C22H21N5O3/c1-13-6-7-16-17(8-13)14(2)32-19-9-15(11-27-23(19)26)21-18(10-25)30(5)28-24(21)33-20(22(16)31)12-29(3)4;1-13-5-6-16-17(9-13)14(2)31-19-10-15(12-27-22(19)26)20-18(11-25)29(3)28-23(20)32-24(21(16)30)7-4-8-24;1-12-4-5-15-16(6-12)13(2)31-18-7-14(9-26-21(18)25)19-17(8-24)28(3)27-22(19)32-23(20(15)29)10-30-11-23;1-12-4-5-15-16(8-12)13(2)30-18-9-14(11-26-21(18)25)19-17(10-24)28(3)27-22(19)31-23(6-7-23)20(15)29;1-5-18-21(29)15-7-6-12(2)8-16(15)13(3)30-19-9-14(11-26-22(19)25)20-17(10-24)28(4)27-23(20)31-18;1-11-5-6-15-16(7-11)12(2)29-18-8-14(10-25-21(18)24)19-17(9-23)27(4)26-22(19)30-13(3)20(15)28/h6-9,11,14,20H,12H2,1-5H3,(H2,26,27);5-6,9-10,12,14H,4,7-8H2,1-3H3,(H2,26,27);4-7,9,13H,10-11H2,1-3H3,(H2,25,26);4-5,8-9,11,13H,6-7H2,1-3H3,(H2,25,26);6-9,11,13,18H,5H2,1-4H3,(H2,25,26);5-8,10,12-13H,1-4H3,(H2,24,25)/t14-,20?;14-;2*13-;13-,18?;12-,13?/m111111/s1 |
| InChIKey | UVHHEZSAWUXZIP-RGFMAHSOSA-N |
| XLogP | 20.08 |
| TPSA | 708.77 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 189 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2543.81 |
| LogP ≤ 5 | 20.08 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 50 |
Frequently Asked Questions
What is the IUPAC name of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile?
The IUPAC name of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile (CID 161203478) is (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile is CCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1(CC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1(CCC1)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1(COC1)C2=O.
What is the InChIKey of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile?
The InChIKey is UVHHEZSAWUXZIP-RGFMAHSOSA-N. The full InChI is InChI=1S/C24H26N6O3.C24H23N5O3.C23H21N5O4.C23H21N5O3.C23H23N5O3.C22H21N5O3/c1-13-6-7-16-17(8-13)14(2)32-19-9-15(11-27-23(19)26)21-18(10-25)30(5)28-24(21)33-20(22(16)31)12-29(3)4;1-13-5-6-16-17(9-13)14(2)31-19-10-15(12-27-22(19)26)20-18(11-25)29(3)28-23(20)32-24(21(16)30)7-4-8-24;1-12-4-5-15-16(6-12)13(2)31-18-7-14(9-26-21(18)25)19-17(8-24)28(3)27-22(19)32-23(20(15)29)10-30-11-23;1-12-4-5-15-16(8-12)13(2)30-18-9-14(11-26-21(18)25)19-17(10-24)28(3)27-22(19)31-23(6-7-23)20(15)29;1-5-18-21(29)15-7-6-12(2)8-16(15)13(3)30-19-9-14(11-26-22(19)25)20-17(10-24)28(4)27-23(20)31-18;1-11-5-6-15-16(7-11)12(2)29-18-8-14(10-25-21(18)24)19-17(9-23)27(4)26-22(19)30-13(3)20(15)28/h6-9,11,14,20H,12H2,1-5H3,(H2,26,27);5-6,9-10,12,14H,4,7-8H2,1-3H3,(H2,26,27);4-7,9,13H,10-11H2,1-3H3,(H2,25,26);4-5,8-9,11,13H,6-7H2,1-3H3,(H2,25,26);6-9,11,13,18H,5H2,1-4H3,(H2,25,26);5-8,10,12-13H,1-4H3,(H2,24,25)/t14-,20?;14-;2*13-;13-,18?;12-,13?/m111111/s1.
What are the key properties of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile?
(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile has a molecular weight of 2543.81 g/mol, XLogP of 20.08, 3 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,3'-oxetane]-3-carbonitrile is sourced from PubChem (CID 161203478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 161203478 — identifiers, structure, computed properties (public domain)
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