(5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate

C144H172N24O10 — CID 158517186

IUPAC(5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)c3c(cnn3C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(-c4ccccc4)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C(=O)OC)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C(C)(C)C)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C4CCCCC4)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(CC)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H27N3O.C21H21N3O.C19H25N3O.C17H19N3O3.2C17H21N3O.2C16H19N3O/c2*1-20(2)17-11-10-14-13-24(15-8-6-5-7-9-15)23-18(14)21(17,3)12-16(22-4)19(20)25;1-17(2,3)22-11-12-8-9-14-18(4,5)16(23)13(20-7)10-19(14,6)15(12)21-22;1-16(2)12-7-6-10-9-20(15(22)23-5)19-13(10)17(12,3)8-11(18-4)14(16)21;1-10-11-7-8-13-16(2,3)15(21)12(18-5)9-17(13,4)14(11)19-20(10)6;1-6-20-10-11-7-8-13-16(2,3)15(21)12(18-5)9-17(13,4)14(11)19-20;1-15(2)12-7-6-10-9-19(5)18-13(10)16(12,3)8-11(17-4)14(15)20;1-15(2)12-7-6-10-9-18-19(5)13(10)16(12,3)8-11(17-4)14(15)20/h12-13,15,17H,5-11H2,1-3H3;5-9,12-13,17H,10-11H2,1-3H3;10-11,14H,8-9H2,1-6H3;8-9,12H,6-7H2,1-3,5H3;9,13H,7-8H2,1-4,6H3;9-10,13H,6-8H2,1-4H3;2*8-9,12H,6-7H2,1-3,5H3/t2*17-,21-;14-,19-;12-,17-;2*13-,17-;2*12-,16-/m00000000/s1
InChIKeyHLTSRXPSOPCJOM-IXVMSQSWSA-N
MW2399.12 g/mol
LogP26.73
Rot. Bonds3

About (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate

(5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate (PubChem CID 158517186) has the molecular formula C144H172N24O10 and a molecular weight of 2399.12 g/mol. Its IUPAC name is (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate.

Molecular Properties

Compound Name(5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate
PubChem CID158517186
Molecular FormulaC144H172N24O10
Molecular Weight2399.12 g/mol
Exact Mass2397.37
IUPAC Name(5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)c3c(cnn3C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(-c4ccccc4)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C(=O)OC)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C(C)(C)C)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C4CCCCC4)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(CC)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H27N3O.C21H21N3O.C19H25N3O.C17H19N3O3.2C17H21N3O.2C16H19N3O/c2*1-20(2)17-11-10-14-13-24(15-8-6-5-7-9-15)23-18(14)21(17,3)12-16(22-4)19(20)25;1-17(2,3)22-11-12-8-9-14-18(4,5)16(23)13(20-7)10-19(14,6)15(12)21-22;1-16(2)12-7-6-10-9-20(15(22)23-5)19-13(10)17(12,3)8-11(18-4)14(16)21;1-10-11-7-8-13-16(2,3)15(21)12(18-5)9-17(13,4)14(11)19-20(10)6;1-6-20-10-11-7-8-13-16(2,3)15(21)12(18-5)9-17(13,4)14(11)19-20;1-15(2)12-7-6-10-9-19(5)18-13(10)16(12,3)8-11(17-4)14(15)20;1-15(2)12-7-6-10-9-18-19(5)13(10)16(12,3)8-11(17-4)14(15)20/h12-13,15,17H,5-11H2,1-3H3;5-9,12-13,17H,10-11H2,1-3H3;10-11,14H,8-9H2,1-6H3;8-9,12H,6-7H2,1-3,5H3;9,13H,7-8H2,1-4,6H3;9-10,13H,6-8H2,1-4H3;2*8-9,12H,6-7H2,1-3,5H3/t2*17-,21-;14-,19-;12-,17-;2*13-,17-;2*12-,16-/m00000000/s1
InChIKeyHLTSRXPSOPCJOM-IXVMSQSWSA-N
XLogP26.73
TPSA340.30 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds3
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002399.12
LogP ≤ 526.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate?
The IUPAC name of (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate (CID 158517186) is (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate.
What is the SMILES notation for (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate?
The canonical SMILES for (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate is [C-]#[N+]C1=C[C@]2(C)c3c(cnn3C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(-c4ccccc4)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C(=O)OC)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C(C)(C)C)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C4CCCCC4)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(CC)cc3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate?
The InChIKey is HLTSRXPSOPCJOM-IXVMSQSWSA-N. The full InChI is InChI=1S/C21H27N3O.C21H21N3O.C19H25N3O.C17H19N3O3.2C17H21N3O.2C16H19N3O/c2*1-20(2)17-11-10-14-13-24(15-8-6-5-7-9-15)23-18(14)21(17,3)12-16(22-4)19(20)25;1-17(2,3)22-11-12-8-9-14-18(4,5)16(23)13(20-7)10-19(14,6)15(12)21-22;1-16(2)12-7-6-10-9-20(15(22)23-5)19-13(10)17(12,3)8-11(18-4)14(16)21;1-10-11-7-8-13-16(2,3)15(21)12(18-5)9-17(13,4)14(11)19-20(10)6;1-6-20-10-11-7-8-13-16(2,3)15(21)12(18-5)9-17(13,4)14(11)19-20;1-15(2)12-7-6-10-9-19(5)18-13(10)16(12,3)8-11(17-4)14(15)20;1-15(2)12-7-6-10-9-18-19(5)13(10)16(12,3)8-11(17-4)14(15)20/h12-13,15,17H,5-11H2,1-3H3;5-9,12-13,17H,10-11H2,1-3H3;10-11,14H,8-9H2,1-6H3;8-9,12H,6-7H2,1-3,5H3;9,13H,7-8H2,1-4,6H3;9-10,13H,6-8H2,1-4H3;2*8-9,12H,6-7H2,1-3,5H3/t2*17-,21-;14-,19-;12-,17-;2*13-,17-;2*12-,16-/m00000000/s1.
What are the key properties of (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate?
(5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate has a molecular weight of 2399.12 g/mol, XLogP of 26.73, 3 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-2-tert-butyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-2-ethyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,3,6,6,9a-pentamethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-1,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;methyl (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-2-carboxylate is sourced from PubChem (CID 158517186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).