(5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
C130H134N18O7 — CID 157060621
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)[nH]c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4ccccc4C)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(CCCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(CCO)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C26H23N3O.C22H23N3O2.C22H23N3O.C21H21N3O.C20H19N3O.C19H25N3O/c1-17-20-14-15-22-24(26(20,2)16-21(27-3)23(17)30)28-25(18-10-6-4-7-11-18)29(22)19-12-8-5-9-13-19;1-14-16-9-10-18-21(22(16,2)13-17(23-3)20(14)27)24-19(11-12-26)25(18)15-7-5-4-6-8-15;1-13-8-6-7-9-18(13)25-15(3)24-21-19(25)11-10-16-14(2)20(26)17(23-5)12-22(16,21)4;1-13-16-10-11-18-20(21(16,3)12-17(22-4)19(13)25)23-14(2)24(18)15-8-6-5-7-9-15;1-12-14-9-10-15-18(20(14,2)11-16(21-3)17(12)24)23-19(22-15)13-7-5-4-6-8-13;1-6-7-10-22-13(3)21-18-16(22)9-8-14-12(2)17(23)15(20-5)11-19(14,18)4/h4-13,16-17,20H,14-15H2,1-2H3;4-8,13-14,16,26H,9-12H2,1-2H3;6-9,12,14,16H,10-11H2,1-4H3;5-9,12-13,16H,10-11H2,1-3H3;4-8,11-12,14H,9-10H2,1-2H3,(H,22,23);11-12,14H,6-10H2,1-4H3/t17-,20-,26-;2*14-,16-,22-;13-,16-,21-;12-,14-,20-;12-,14-,19-/m000000/s1
InChIKeyABHGCFJECUBXNU-VCSMTOEWSA-N
MW2060.62 g/mol
LogP24.74
Rot. Bonds11
About (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
(5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 157060621) has the molecular formula C130H134N18O7 and a molecular weight of 2060.62 g/mol. Its IUPAC name is (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
Molecular Properties
| Compound Name | (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one |
|---|---|
| PubChem CID | 157060621 |
| Molecular Formula | C130H134N18O7 |
| Molecular Weight | 2060.62 g/mol |
| Exact Mass | 2059.07 |
| IUPAC Name | (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one |
| SMILES | [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)[nH]c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4ccccc4C)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(CCCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(CCO)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O |
| InChI | InChI=1S/C26H23N3O.C22H23N3O2.C22H23N3O.C21H21N3O.C20H19N3O.C19H25N3O/c1-17-20-14-15-22-24(26(20,2)16-21(27-3)23(17)30)28-25(18-10-6-4-7-11-18)29(22)19-12-8-5-9-13-19;1-14-16-9-10-18-21(22(16,2)13-17(23-3)20(14)27)24-19(11-12-26)25(18)15-7-5-4-6-8-15;1-13-8-6-7-9-18(13)25-15(3)24-21-19(25)11-10-16-14(2)20(26)17(23-5)12-22(16,21)4;1-13-16-10-11-18-20(21(16,3)12-17(22-4)19(13)25)23-14(2)24(18)15-8-6-5-7-9-15;1-12-14-9-10-15-18(20(14,2)11-16(21-3)17(12)24)23-19(22-15)13-7-5-4-6-8-13;1-6-7-10-22-13(3)21-18-16(22)9-8-14-12(2)17(23)15(20-5)11-19(14,18)4/h4-13,16-17,20H,14-15H2,1-2H3;4-8,13-14,16,26H,9-12H2,1-2H3;6-9,12,14,16H,10-11H2,1-4H3;5-9,12-13,16H,10-11H2,1-3H3;4-8,11-12,14H,9-10H2,1-2H3,(H,22,23);11-12,14H,6-10H2,1-4H3/t17-,20-,26-;2*14-,16-,22-;13-,16-,21-;12-,14-,20-;12-,14-,19-/m000000/s1 |
| InChIKey | ABHGCFJECUBXNU-VCSMTOEWSA-N |
| XLogP | 24.74 |
| TPSA | 266.59 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 155 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2060.62 |
| LogP ≤ 5 | 24.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 157060621) is (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)[nH]c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4ccccc4C)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(CCCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(CCO)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is ABHGCFJECUBXNU-VCSMTOEWSA-N. The full InChI is InChI=1S/C26H23N3O.C22H23N3O2.C22H23N3O.C21H21N3O.C20H19N3O.C19H25N3O/c1-17-20-14-15-22-24(26(20,2)16-21(27-3)23(17)30)28-25(18-10-6-4-7-11-18)29(22)19-12-8-5-9-13-19;1-14-16-9-10-18-21(22(16,2)13-17(23-3)20(14)27)24-19(11-12-26)25(18)15-7-5-4-6-8-15;1-13-8-6-7-9-18(13)25-15(3)24-21-19(25)11-10-16-14(2)20(26)17(23-5)12-22(16,21)4;1-13-16-10-11-18-20(21(16,3)12-17(22-4)19(13)25)23-14(2)24(18)15-8-6-5-7-9-15;1-12-14-9-10-15-18(20(14,2)11-16(21-3)17(12)24)23-19(22-15)13-7-5-4-6-8-13;1-6-7-10-22-13(3)21-18-16(22)9-8-14-12(2)17(23)15(20-5)11-19(14,18)4/h4-13,16-17,20H,14-15H2,1-2H3;4-8,13-14,16,26H,9-12H2,1-2H3;6-9,12,14,16H,10-11H2,1-4H3;5-9,12-13,16H,10-11H2,1-3H3;4-8,11-12,14H,9-10H2,1-2H3,(H,22,23);11-12,14H,6-10H2,1-4H3/t17-,20-,26-;2*14-,16-,22-;13-,16-,21-;12-,14-,20-;12-,14-,19-/m000000/s1.
What are the key properties of (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2060.62 g/mol, XLogP of 24.74, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-3-butyl-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-2-(2-hydroxyethyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 157060621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157060621 — identifiers, structure, computed properties (public domain)
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