(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-phenyl-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-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

C111H123ClN18O9 — CID 158135290

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-phenyl-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-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]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(-c4cccc(Cl)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)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/C22H22ClN3O.C22H23N3O.C18H23N3O.C17H19N3O3.C17H19N3O2.C15H17N3O/c1-21(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;1-21(2)17-12-11-15-18(14-9-7-6-8-10-14)25(5)24-19(15)22(17,3)13-16(23-4)20(21)26;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/h6-8,11-12,17H,9-10H2,1-3,5H3;6-10,13,17H,11-12H2,1-3,5H3;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)/t2*17-,22-;14-,18-;12-,17-;13-,17-;11-,15-/m000000/s1
InChIKeyFTGRBAXAPGGLLD-QDOILXSRSA-N
MW1888.77 g/mol
LogP20.96
Rot. Bonds4

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-phenyl-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-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-phenyl-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-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 158135290) has the molecular formula C111H123ClN18O9 and a molecular weight of 1888.77 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-phenyl-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-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-phenyl-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-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 CID158135290
Molecular FormulaC111H123ClN18O9
Molecular Weight1888.77 g/mol
Exact Mass1886.94
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-phenyl-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-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]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(-c4cccc(Cl)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)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/C22H22ClN3O.C22H23N3O.C18H23N3O.C17H19N3O3.C17H19N3O2.C15H17N3O/c1-21(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;1-21(2)17-12-11-15-18(14-9-7-6-8-10-14)25(5)24-19(15)22(17,3)13-16(23-4)20(21)26;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/h6-8,11-12,17H,9-10H2,1-3,5H3;6-10,13,17H,11-12H2,1-3,5H3;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)/t2*17-,22-;14-,18-;12-,17-;13-,17-;11-,15-/m000000/s1
InChIKeyFTGRBAXAPGGLLD-QDOILXSRSA-N
XLogP20.96
TPSA289.73 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001888.77
LogP ≤ 520.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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-phenyl-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-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-phenyl-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-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-phenyl-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-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 158135290) 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-phenyl-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-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-phenyl-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-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-phenyl-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-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]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(-c4cccc(Cl)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)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-phenyl-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-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 FTGRBAXAPGGLLD-QDOILXSRSA-N. The full InChI is InChI=1S/C22H22ClN3O.C22H23N3O.C18H23N3O.C17H19N3O3.C17H19N3O2.C15H17N3O/c1-21(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;1-21(2)17-12-11-15-18(14-9-7-6-8-10-14)25(5)24-19(15)22(17,3)13-16(23-4)20(21)26;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/h6-8,11-12,17H,9-10H2,1-3,5H3;6-10,13,17H,11-12H2,1-3,5H3;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)/t2*17-,22-;14-,18-;12-,17-;13-,17-;11-,15-/m000000/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-phenyl-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-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-phenyl-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-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 1888.77 g/mol, XLogP of 20.96, 4 rotatable bonds, 1 hydrogen bond donors, and 20 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-phenyl-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-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 158135290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).