(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

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 CID157060621
Molecular FormulaC130H134N18O7
Molecular Weight2060.62 g/mol
Exact Mass2059.07
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
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
XLogP24.74
TPSA266.59 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002060.62
LogP ≤ 524.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde
CID 87319728
2-amino-3-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal
CID 87319756
3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal
CID 87320422
4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal
CID 87321386
(2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal
CID 90994321
2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde
CID 91065330
(E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one
CID 157238652
3-(3-chloropropyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;1-fluoro-3-methylbenzene;2-[2-(4-fluoro-2-methylphenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione
CID 157662646
(5aR,6R,9aS)-3-acetyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-(pyridin-4-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 157668272
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-(pyridin-4-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 157732936
(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;3-[3-[(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate;(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-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 157972542
(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

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).