(5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one
C144H147N23O11 — CID 159002293
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one
SMILESCC1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C(C)=O)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]1C(C)(C)C2=O.[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]1[C@H](C)C2=O
InChIInChI=1S/C22H23N3O2.C22H21N3O2.C21H21N3O2.C21H24N2O.C20H20N4O.C20H19N3O.C18H19N5O2/c1-20(2)15-12-11-14-16(13-9-7-6-8-10-13)25(5)24-17(14)21(15,3)19-22(23-4,27-19)18(20)26;1-13-17-11-10-16-19(15-8-6-5-7-9-15)25(14(2)26)24-21(16)22(17,3)12-18(23-4)20(13)27;1-12-15-11-10-14-16(13-8-6-5-7-9-13)24(4)23-17(14)20(15,2)19-21(22-3,26-19)18(12)25;1-13-12-21(3)17(14(2)19(13)24)11-10-16-18(23(4)22-20(16)21)15-8-6-5-7-9-15;1-12-14-9-8-13-17(15-7-5-6-10-22-15)24(4)23-19(13)20(14,2)11-16(21-3)18(12)25;1-12-15-10-9-14-17(13-7-5-4-6-8-13)22-23-19(14)20(15,2)11-16(21-3)18(12)24;1-9-12-7-6-11-14(17-21-20-10(2)25-17)23(5)22-16(11)18(12,3)8-13(19-4)15(9)24/h6-10,15,19H,11-12H2,1-3,5H3;5-9,12-13,17H,10-11H2,1-3H3;5-9,12,15,19H,10-11H2,1-2,4H3;5-9,12,14,17H,10-11H2,1-4H3;5-7,10-12,14H,8-9H2,1-2,4H3;4-8,11-12,15H,9-10H2,1-2H3,(H,22,23);8-9,12H,6-7H2,1-3,5H3/t15-,19+,21-,22-;13-,17-,22-;12-,15-,19+,20-,21-;14-,17-,21-;12-,14-,20-;12-,15-,20-;9-,12-,18-/m0000000/s1
InChIKeyJRMGLVAIQCNZHJ-VFJQQXKXSA-N
MW2375.91 g/mol
LogP24.66
Rot. Bonds7
About (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one
(5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one (PubChem CID 159002293) has the molecular formula C144H147N23O11 and a molecular weight of 2375.91 g/mol. Its IUPAC name is (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one.
Molecular Properties
| Compound Name | (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one |
|---|---|
| PubChem CID | 159002293 |
| Molecular Formula | C144H147N23O11 |
| Molecular Weight | 2375.91 g/mol |
| Exact Mass | 2374.17 |
| IUPAC Name | (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one |
| SMILES | CC1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C(C)=O)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]1C(C)(C)C2=O.[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]1[C@H](C)C2=O |
| InChI | InChI=1S/C22H23N3O2.C22H21N3O2.C21H21N3O2.C21H24N2O.C20H20N4O.C20H19N3O.C18H19N5O2/c1-20(2)15-12-11-14-16(13-9-7-6-8-10-13)25(5)24-17(14)21(15,3)19-22(23-4,27-19)18(20)26;1-13-17-11-10-16-19(15-8-6-5-7-9-15)25(14(2)26)24-21(16)22(17,3)12-18(23-4)20(13)27;1-12-15-11-10-14-16(13-8-6-5-7-9-13)24(4)23-17(14)20(15,2)19-21(22-3,26-19)18(12)25;1-13-12-21(3)17(14(2)19(13)24)11-10-16-18(23(4)22-20(16)21)15-8-6-5-7-9-15;1-12-14-9-8-13-17(15-7-5-6-10-22-15)24(4)23-19(13)20(14,2)11-16(21-3)18(12)25;1-12-15-10-9-14-17(13-7-5-4-6-8-13)22-23-19(14)20(15,2)11-16(21-3)18(12)24;1-9-12-7-6-11-14(17-21-20-10(2)25-17)23(5)22-16(11)18(12,3)8-13(19-4)15(9)24/h6-10,15,19H,11-12H2,1-3,5H3;5-9,12-13,17H,10-11H2,1-3H3;5-9,12,15,19H,10-11H2,1-2,4H3;5-9,12,14,17H,10-11H2,1-4H3;5-7,10-12,14H,8-9H2,1-2,4H3;4-8,11-12,15H,9-10H2,1-2H3,(H,22,23);8-9,12H,6-7H2,1-3,5H3/t15-,19+,21-,22-;13-,17-,22-;12-,15-,19+,20-,21-;14-,17-,21-;12-,14-,20-;12-,15-,20-;9-,12-,18-/m0000000/s1 |
| InChIKey | JRMGLVAIQCNZHJ-VFJQQXKXSA-N |
| XLogP | 24.66 |
| TPSA | 375.19 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 178 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2375.91 |
| LogP ≤ 5 | 24.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one?
The IUPAC name of (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one (CID 159002293) is (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one.
What is the SMILES notation for (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one?
The canonical SMILES for (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one is CC1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C(C)=O)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]1C(C)(C)C2=O.[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]1[C@H](C)C2=O.
What is the InChIKey of (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one?
The InChIKey is JRMGLVAIQCNZHJ-VFJQQXKXSA-N. The full InChI is InChI=1S/C22H23N3O2.C22H21N3O2.C21H21N3O2.C21H24N2O.C20H20N4O.C20H19N3O.C18H19N5O2/c1-20(2)15-12-11-14-16(13-9-7-6-8-10-13)25(5)24-17(14)21(15,3)19-22(23-4,27-19)18(20)26;1-13-17-11-10-16-19(15-8-6-5-7-9-15)25(14(2)26)24-21(16)22(17,3)12-18(23-4)20(13)27;1-12-15-11-10-14-16(13-8-6-5-7-9-13)24(4)23-17(14)20(15,2)19-21(22-3,26-19)18(12)25;1-13-12-21(3)17(14(2)19(13)24)11-10-16-18(23(4)22-20(16)21)15-8-6-5-7-9-15;1-12-14-9-8-13-17(15-7-5-6-10-22-15)24(4)23-19(13)20(14,2)11-16(21-3)18(12)25;1-12-15-10-9-14-17(13-7-5-4-6-8-13)22-23-19(14)20(15,2)11-16(21-3)18(12)24;1-9-12-7-6-11-14(17-21-20-10(2)25-17)23(5)22-16(11)18(12,3)8-13(19-4)15(9)24/h6-10,15,19H,11-12H2,1-3,5H3;5-9,12-13,17H,10-11H2,1-3H3;5-9,12,15,19H,10-11H2,1-2,4H3;5-9,12,14,17H,10-11H2,1-4H3;5-7,10-12,14H,8-9H2,1-2,4H3;4-8,11-12,15H,9-10H2,1-2H3,(H,22,23);8-9,12H,6-7H2,1-3,5H3/t15-,19+,21-,22-;13-,17-,22-;12-,15-,19+,20-,21-;14-,17-,21-;12-,14-,20-;12-,15-,20-;9-,12-,18-/m0000000/s1.
What are the key properties of (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one?
(5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one has a molecular weight of 2375.91 g/mol, XLogP of 24.66, 7 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2-acetyl-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one is sourced from PubChem (CID 159002293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 159002293 — identifiers, structure, computed properties (public domain)
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