2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
C146H133FN26O16 — CID 162262371
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESC=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.CCOC(=O)[C@@H]1CC1c1nc2cccc3c2n1CCCC3=O.CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.COc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.Cn1cc(-c2nc3cccc4c3n2CCNC4=O)c2ccccc21.O=C1NCCn2c(-c3cc(O)c(O)c(O)c3)nc3cccc1c32.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32.O=C1NCCn2c(-c3ccccc3F)nc3cccc1c32
InChIInChI=1S/C21H24N4O2.C20H21N3O2.C19H16N4O.C19H14N4O.C18H15N3O2.C17H18N2O3.C16H12FN3O.C16H13N3O4/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26;1-13(12-14-6-8-15(25-2)9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24;1-22-11-14(12-5-2-3-8-16(12)22)18-21-15-7-4-6-13-17(15)23(18)10-9-20-19(13)24;24-19-13-5-3-7-15-17(13)23(11-10-20-19)18(22-15)16-9-8-12-4-1-2-6-14(12)21-16;1-11(22)12-5-7-13(8-6-12)17-20-15-4-2-3-14-16(15)21(17)10-9-19-18(14)23;1-2-22-17(21)12-9-11(12)16-18-13-6-3-5-10-14(20)7-4-8-19(16)15(10)13;17-12-6-2-1-4-10(12)15-19-13-7-3-5-11-14(13)20(15)9-8-18-16(11)21;20-11-6-8(7-12(21)14(11)22)15-18-10-3-1-2-9-13(10)19(15)5-4-17-16(9)23/h3,5-10H,4,11-14H2,1-2H3,(H,22,26);3-9,13H,10-12H2,1-2H3,(H,21,24);2-8,11H,9-10H2,1H3,(H,20,24);1-9H,10-11H2,(H,20,24);2-8,22H,1,9-10H2,(H,19,23);3,5-6,11-12H,2,4,7-9H2,1H3;1-7H,8-9H2,(H,18,21);1-3,6-7,20-22H,4-5H2,(H,17,23)/t;;;;;11?,12-;;/m.....1../s1
InChIKeyZZKRKVQGNDOJFK-QNHCNDHESA-N
MW2526.83 g/mol
LogP21.65
Rot. Bonds19
About 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 162262371) has the molecular formula C146H133FN26O16 and a molecular weight of 2526.83 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
Molecular Properties
| Compound Name | 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one |
|---|---|
| PubChem CID | 162262371 |
| Molecular Formula | C146H133FN26O16 |
| Molecular Weight | 2526.83 g/mol |
| Exact Mass | 2525.04 |
| IUPAC Name | 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one |
| SMILES | C=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.CCOC(=O)[C@@H]1CC1c1nc2cccc3c2n1CCCC3=O.CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.COc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.Cn1cc(-c2nc3cccc4c3n2CCNC4=O)c2ccccc21.O=C1NCCn2c(-c3cc(O)c(O)c(O)c3)nc3cccc1c32.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32.O=C1NCCn2c(-c3ccccc3F)nc3cccc1c32 |
| InChI | InChI=1S/C21H24N4O2.C20H21N3O2.C19H16N4O.C19H14N4O.C18H15N3O2.C17H18N2O3.C16H12FN3O.C16H13N3O4/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26;1-13(12-14-6-8-15(25-2)9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24;1-22-11-14(12-5-2-3-8-16(12)22)18-21-15-7-4-6-13-17(15)23(18)10-9-20-19(13)24;24-19-13-5-3-7-15-17(13)23(11-10-20-19)18(22-15)16-9-8-12-4-1-2-6-14(12)21-16;1-11(22)12-5-7-13(8-6-12)17-20-15-4-2-3-14-16(15)21(17)10-9-19-18(14)23;1-2-22-17(21)12-9-11(12)16-18-13-6-3-5-10-14(20)7-4-8-19(16)15(10)13;17-12-6-2-1-4-10(12)15-19-13-7-3-5-11-14(13)20(15)9-8-18-16(11)21;20-11-6-8(7-12(21)14(11)22)15-18-10-3-1-2-9-13(10)19(15)5-4-17-16(9)23/h3,5-10H,4,11-14H2,1-2H3,(H,22,26);3-9,13H,10-12H2,1-2H3,(H,21,24);2-8,11H,9-10H2,1H3,(H,20,24);1-9H,10-11H2,(H,20,24);2-8,22H,1,9-10H2,(H,19,23);3,5-6,11-12H,2,4,7-9H2,1H3;1-7H,8-9H2,(H,18,21);1-3,6-7,20-22H,4-5H2,(H,17,23)/t;;;;;11?,12-;;/m.....1../s1 |
| InChIKey | ZZKRKVQGNDOJFK-QNHCNDHESA-N |
| XLogP | 21.65 |
| TPSA | 510.07 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 189 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2526.83 |
| LogP ≤ 5 | 21.65 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 162262371) is 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.CCOC(=O)[C@@H]1CC1c1nc2cccc3c2n1CCCC3=O.CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.COc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.Cn1cc(-c2nc3cccc4c3n2CCNC4=O)c2ccccc21.O=C1NCCn2c(-c3cc(O)c(O)c(O)c3)nc3cccc1c32.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32.O=C1NCCn2c(-c3ccccc3F)nc3cccc1c32.
What is the InChIKey of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is ZZKRKVQGNDOJFK-QNHCNDHESA-N. The full InChI is InChI=1S/C21H24N4O2.C20H21N3O2.C19H16N4O.C19H14N4O.C18H15N3O2.C17H18N2O3.C16H12FN3O.C16H13N3O4/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26;1-13(12-14-6-8-15(25-2)9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24;1-22-11-14(12-5-2-3-8-16(12)22)18-21-15-7-4-6-13-17(15)23(18)10-9-20-19(13)24;24-19-13-5-3-7-15-17(13)23(11-10-20-19)18(22-15)16-9-8-12-4-1-2-6-14(12)21-16;1-11(22)12-5-7-13(8-6-12)17-20-15-4-2-3-14-16(15)21(17)10-9-19-18(14)23;1-2-22-17(21)12-9-11(12)16-18-13-6-3-5-10-14(20)7-4-8-19(16)15(10)13;17-12-6-2-1-4-10(12)15-19-13-7-3-5-11-14(13)20(15)9-8-18-16(11)21;20-11-6-8(7-12(21)14(11)22)15-18-10-3-1-2-9-13(10)19(15)5-4-17-16(9)23/h3,5-10H,4,11-14H2,1-2H3,(H,22,26);3-9,13H,10-12H2,1-2H3,(H,21,24);2-8,11H,9-10H2,1H3,(H,20,24);1-9H,10-11H2,(H,20,24);2-8,22H,1,9-10H2,(H,19,23);3,5-6,11-12H,2,4,7-9H2,1H3;1-7H,8-9H2,(H,18,21);1-3,6-7,20-22H,4-5H2,(H,17,23)/t;;;;;11?,12-;;/m.....1../s1.
What are the key properties of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 2526.83 g/mol, XLogP of 21.65, 19 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 162262371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162262371 — identifiers, structure, computed properties (public domain)
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