(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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

C133H146ClN21O10 — CID 157186450

IUPAC(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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)c3[nH]nc(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3[nH]ncc3CC[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)=O)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccc(C)cc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(Cl)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(CCC)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H25N3O.C22H22ClN3O.C21H21N3O.C18H23N3O.C17H19N3O3.C17H19N3O2.C15H17N3O/c1-14-7-9-15(10-8-14)19-16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)25-26(19)6;1-21(2)17-10-9-15-18(13-7-6-8-14(23)11-13)26(5)25-19(15)22(17,3)12-16(24-4)20(21)27;1-20(2)16-11-10-14-17(13-8-6-5-7-9-13)23-24-18(14)21(16,3)12-15(22-4)19(20)25;1-6-9-21-11-12-7-8-14-17(2,3)16(22)13(19-5)10-18(14,4)15(12)20-21;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(21)20-9-11-6-7-13-16(2,3)15(22)12(18-5)8-17(13,4)14(11)19-20;1-14(2)11-6-5-9-8-17-18-12(9)15(11,3)7-10(16-4)13(14)19/h7-10,13,18H,11-12H2,1-4,6H3;6-8,11-12,17H,9-10H2,1-3,5H3;5-9,12,16H,10-11H2,1-3H3,(H,23,24);10-11,14H,6-9H2,1-4H3;8-9,12H,6-7H2,1-3,5H3;8-9,13H,6-7H2,1-4H3;7-8,11H,5-6H2,1-3H3,(H,17,18)/t18-,23-;17-,22-;16-,21-;14-,18-;12-,17-;13-,17-;11-,15-/m0000000/s1
InChIKeyAPEDWGXILYKMMW-RIYMOXFOSA-N
MW2234.22 g/mol
LogP25.58
Rot. Bonds5

About (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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 157186450) has the molecular formula C133H146ClN21O10 and a molecular weight of 2234.22 g/mol. Its IUPAC name is (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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 CID157186450
Molecular FormulaC133H146ClN21O10
Molecular Weight2234.22 g/mol
Exact Mass2232.13
IUPAC Name(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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)c3[nH]nc(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3[nH]ncc3CC[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)=O)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccc(C)cc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(Cl)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(CCC)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H25N3O.C22H22ClN3O.C21H21N3O.C18H23N3O.C17H19N3O3.C17H19N3O2.C15H17N3O/c1-14-7-9-15(10-8-14)19-16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)25-26(19)6;1-21(2)17-10-9-15-18(13-7-6-8-14(23)11-13)26(5)25-19(15)22(17,3)12-16(24-4)20(21)27;1-20(2)16-11-10-14-17(13-8-6-5-7-9-13)23-24-18(14)21(16,3)12-15(22-4)19(20)25;1-6-9-21-11-12-7-8-14-17(2,3)16(22)13(19-5)10-18(14,4)15(12)20-21;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(21)20-9-11-6-7-13-16(2,3)15(22)12(18-5)8-17(13,4)14(11)19-20;1-14(2)11-6-5-9-8-17-18-12(9)15(11,3)7-10(16-4)13(14)19/h7-10,13,18H,11-12H2,1-4,6H3;6-8,11-12,17H,9-10H2,1-3,5H3;5-9,12,16H,10-11H2,1-3H3,(H,23,24);10-11,14H,6-9H2,1-4H3;8-9,12H,6-7H2,1-3,5H3;8-9,13H,6-7H2,1-4H3;7-8,11H,5-6H2,1-3H3,(H,17,18)/t18-,23-;17-,22-;16-,21-;14-,18-;12-,17-;13-,17-;11-,15-/m0000000/s1
InChIKeyAPEDWGXILYKMMW-RIYMOXFOSA-N
XLogP25.58
TPSA339.84 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds5
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002234.22
LogP ≤ 525.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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 157186450) is (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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)c3[nH]nc(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3[nH]ncc3CC[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)=O)cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccc(C)cc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(Cl)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(CCC)cc3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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 APEDWGXILYKMMW-RIYMOXFOSA-N. The full InChI is InChI=1S/C23H25N3O.C22H22ClN3O.C21H21N3O.C18H23N3O.C17H19N3O3.C17H19N3O2.C15H17N3O/c1-14-7-9-15(10-8-14)19-16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)25-26(19)6;1-21(2)17-10-9-15-18(13-7-6-8-14(23)11-13)26(5)25-19(15)22(17,3)12-16(24-4)20(21)27;1-20(2)16-11-10-14-17(13-8-6-5-7-9-13)23-24-18(14)21(16,3)12-15(22-4)19(20)25;1-6-9-21-11-12-7-8-14-17(2,3)16(22)13(19-5)10-18(14,4)15(12)20-21;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(21)20-9-11-6-7-13-16(2,3)15(22)12(18-5)8-17(13,4)14(11)19-20;1-14(2)11-6-5-9-8-17-18-12(9)15(11,3)7-10(16-4)13(14)19/h7-10,13,18H,11-12H2,1-4,6H3;6-8,11-12,17H,9-10H2,1-3,5H3;5-9,12,16H,10-11H2,1-3H3,(H,23,24);10-11,14H,6-9H2,1-4H3;8-9,12H,6-7H2,1-3,5H3;8-9,13H,6-7H2,1-4H3;7-8,11H,5-6H2,1-3H3,(H,17,18)/t18-,23-;17-,22-;16-,21-;14-,18-;12-,17-;13-,17-;11-,15-/m0000000/s1.
What are the key properties of (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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 2234.22 g/mol, XLogP of 25.58, 5 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-propyl-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 157186450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).