(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate

C117H128N26O10 — CID 158252418

About (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate

(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate (PubChem CID 158252418) has the molecular formula C117H128N26O10 and a molecular weight of 2058.48 g/mol. Its IUPAC name is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate.

Molecular Properties

• Compound Name: (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate
• PubChem CID: 158252418
• Molecular Formula: C117H128N26O10
• Molecular Weight: 2058.48 g/mol
• Exact Mass: 2057.03
• IUPAC Name: (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=C(CC[C@H]2C(C)(C)C1=O)C(=C)N(C)N3.[C-]#[N+]C1=C[C@]2(C)c3nn(C(=O)OCC)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nc(C)no4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ncn(C(C)C)n4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C23H23N3O3.C21H26N6O.C20H20N4O.2C18H19N5O2.C17H21N3O/c1-5-29-22(28)26-19(15-9-7-6-8-10-15)16-11-12-17-14(2)20(27)18(24-4)13-23(17,3)21(16)25-26;1-12(2)27-11-23-19(25-27)16-13-8-9-15-20(3,4)18(28)14(22-6)10-21(15,5)17(13)24-26(16)7;1-12-14-9-8-13-17(15-7-5-6-10-22-15)24(4)23-19(13)20(14,2)11-16(21-3)18(12)25;1-9-12-7-6-11-14(17-21-20-10(2)25-17)23(5)22-16(11)18(12,3)8-13(19-4)15(9)24;1-9-12-7-6-11-14(17-20-10(2)22-25-17)23(5)21-16(11)18(12,3)8-13(19-4)15(9)24;1-10-11-7-8-13-16(2,3)15(21)12(18-5)9-17(13,4)14(11)19-20(10)6/h6-10,13-14,17H,5,11-12H2,1-3H3;10-12,15H,8-9H2,1-5,7H3;5-7,10-12,14H,8-9H2,1-2,4H3;2*8-9,12H,6-7H2,1-3,5H3;9,13,19H,1,7-8H2,2-4,6H3/t14-,17-,23-;15-,21-;12-,14-,20-;2*9-,12-,18-;13-,17-/m000000/s1
• InChIKey: GGWLKAPIYCUVOE-FOSCJZNDSA-N
• XLogP: 19.49
• TPSA: 380.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 7
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.48
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate?

The IUPAC name of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate (CID 158252418) is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate.

What is the SMILES notation for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate?

The canonical SMILES for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate is [C-]#[N+]C1=C[C@]2(C)C3=C(CC[C@H]2C(C)(C)C1=O)C(=C)N(C)N3.[C-]#[N+]C1=C[C@]2(C)c3nn(C(=O)OCC)c(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nc(C)no4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ncn(C(C)C)n4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate?

The InChIKey is GGWLKAPIYCUVOE-FOSCJZNDSA-N. The full InChI is InChI=1S/C23H23N3O3.C21H26N6O.C20H20N4O.2C18H19N5O2.C17H21N3O/c1-5-29-22(28)26-19(15-9-7-6-8-10-15)16-11-12-17-14(2)20(27)18(24-4)13-23(17,3)21(16)25-26;1-12(2)27-11-23-19(25-27)16-13-8-9-15-20(3,4)18(28)14(22-6)10-21(15,5)17(13)24-26(16)7;1-12-14-9-8-13-17(15-7-5-6-10-22-15)24(4)23-19(13)20(14,2)11-16(21-3)18(12)25;1-9-12-7-6-11-14(17-21-20-10(2)25-17)23(5)22-16(11)18(12,3)8-13(19-4)15(9)24;1-9-12-7-6-11-14(17-20-10(2)22-25-17)23(5)21-16(11)18(12,3)8-13(19-4)15(9)24;1-10-11-7-8-13-16(2,3)15(21)12(18-5)9-17(13,4)14(11)19-20(10)6/h6-10,13-14,17H,5,11-12H2,1-3H3;10-12,15H,8-9H2,1-5,7H3;5-7,10-12,14H,8-9H2,1-2,4H3;2*8-9,12H,6-7H2,1-3,5H3;9,13,19H,1,7-8H2,2-4,6H3/t14-,17-,23-;15-,21-;12-,14-,20-;2*9-,12-,18-;13-,17-/m000000/s1.

What are the key properties of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate?

(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate has a molecular weight of 2058.48 g/mol, XLogP of 19.49, 7 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-propan-2-yl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethyl (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-2-carboxylate is sourced from PubChem (CID 158252418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).