(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
C122H134N26O5 — CID 158022383
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)N(C)C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)N)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)NC)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C27H32N4O.C26H30N4O.C25H28N4O.C24H23N5O.C20H21N9O/c1-17(30(6)7)11-12-20-9-8-10-21(15-20)31-19(3)29-26-24(31)14-13-22-18(2)25(32)23(28-5)16-27(22,26)4;1-16(27-5)10-11-19-8-7-9-20(14-19)30-18(3)29-25-23(30)13-12-21-17(2)24(31)22(28-6)15-26(21,25)4;1-15(26)9-10-18-7-6-8-19(13-18)29-17(3)28-24-22(29)12-11-20-16(2)23(30)21(27-5)14-25(20,24)4;1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-8-6-5-7-9-16)29(20)17-13-26-28(4)14-17;1-11-13-6-7-15-17(20(13,2)8-14(21-3)16(11)30)23-18(12-9-22-27(4)10-12)29(15)19-24-26-28(5)25-19/h8-10,15-16,18,22H,1,11-14H2,2-4,6-7H3;7-9,14-15,17,21,27H,1,10-13H2,2-5H3;6-8,13-14,16,20H,1,9-12,26H2,2-4H3;5-9,12-15,18H,10-11H2,1-2,4H3;8-11,13H,6-7H2,1-2,4-5H3/t18-,22-,27-;17-,21-,26-;16-,20-,25-;15-,18-,24-;11-,13-,20-/m00000/s1
InChIKeyFGFBDCJOOHREGA-TVCLSQJASA-N
MW2044.59 g/mol
LogP19.90
Rot. Bonds18
About (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 158022383) has the molecular formula C122H134N26O5 and a molecular weight of 2044.59 g/mol. Its IUPAC name is (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
Molecular Properties
| Compound Name | (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one |
|---|---|
| PubChem CID | 158022383 |
| Molecular Formula | C122H134N26O5 |
| Molecular Weight | 2044.59 g/mol |
| Exact Mass | 2043.10 |
| IUPAC Name | (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one |
| SMILES | [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)N(C)C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)N)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)NC)c4)c3CC[C@H]2[C@H](C)C1=O |
| InChI | InChI=1S/C27H32N4O.C26H30N4O.C25H28N4O.C24H23N5O.C20H21N9O/c1-17(30(6)7)11-12-20-9-8-10-21(15-20)31-19(3)29-26-24(31)14-13-22-18(2)25(32)23(28-5)16-27(22,26)4;1-16(27-5)10-11-19-8-7-9-20(14-19)30-18(3)29-25-23(30)13-12-21-17(2)24(31)22(28-6)15-26(21,25)4;1-15(26)9-10-18-7-6-8-19(13-18)29-17(3)28-24-22(29)12-11-20-16(2)23(30)21(27-5)14-25(20,24)4;1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-8-6-5-7-9-16)29(20)17-13-26-28(4)14-17;1-11-13-6-7-15-17(20(13,2)8-14(21-3)16(11)30)23-18(12-9-22-27(4)10-12)29(15)19-24-26-28(5)25-19/h8-10,15-16,18,22H,1,11-14H2,2-4,6-7H3;7-9,14-15,17,21,27H,1,10-13H2,2-5H3;6-8,13-14,16,20H,1,9-12,26H2,2-4H3;5-9,12-15,18H,10-11H2,1-2,4H3;8-11,13H,6-7H2,1-2,4-5H3/t18-,22-,27-;17-,21-,26-;16-,20-,25-;15-,18-,24-;11-,13-,20-/m00000/s1 |
| InChIKey | FGFBDCJOOHREGA-TVCLSQJASA-N |
| XLogP | 19.90 |
| TPSA | 316.78 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 153 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2044.59 |
| LogP ≤ 5 | 19.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
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-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 158022383) is (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)N(C)C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)N)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=C)NC)c4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is FGFBDCJOOHREGA-TVCLSQJASA-N. The full InChI is InChI=1S/C27H32N4O.C26H30N4O.C25H28N4O.C24H23N5O.C20H21N9O/c1-17(30(6)7)11-12-20-9-8-10-21(15-20)31-19(3)29-26-24(31)14-13-22-18(2)25(32)23(28-5)16-27(22,26)4;1-16(27-5)10-11-19-8-7-9-20(14-19)30-18(3)29-25-23(30)13-12-21-17(2)24(31)22(28-6)15-26(21,25)4;1-15(26)9-10-18-7-6-8-19(13-18)29-17(3)28-24-22(29)12-11-20-16(2)23(30)21(27-5)14-25(20,24)4;1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-8-6-5-7-9-16)29(20)17-13-26-28(4)14-17;1-11-13-6-7-15-17(20(13,2)8-14(21-3)16(11)30)23-18(12-9-22-27(4)10-12)29(15)19-24-26-28(5)25-19/h8-10,15-16,18,22H,1,11-14H2,2-4,6-7H3;7-9,14-15,17,21,27H,1,10-13H2,2-5H3;6-8,13-14,16,20H,1,9-12,26H2,2-4H3;5-9,12-15,18H,10-11H2,1-2,4H3;8-11,13H,6-7H2,1-2,4-5H3/t18-,22-,27-;17-,21-,26-;16-,20-,25-;15-,18-,24-;11-,13-,20-/m00000/s1.
What are the key properties of (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2044.59 g/mol, XLogP of 19.90, 18 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-3-[3-(3-aminobut-3-enyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 158022383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158022383 — identifiers, structure, computed properties (public domain)
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