(5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one

C146H166N26O8 — CID 158660394

IUPAC(5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one
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)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cnn(C)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(C)cc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@H]2C(C)(C)C1=O
InChIInChI=1S/C22H29N3O.C22H23N3O.C21H21N3O.C20H23N5O.C16H19N3O.3C15H17N3O/c1-21(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;1-5-15-17-12-11-16-19(14-9-7-6-8-10-14)25(4)24-21(16)22(17,2)13-18(23-3)20(15)26;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;1-19(2)15-8-7-13-16(12-10-22-24(5)11-12)25(6)23-17(13)20(15,3)9-14(21-4)18(19)26;1-5-11-12-7-6-10-9-19(4)18-15(10)16(12,2)8-13(17-3)14(11)20;2*1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19;1-9-11-6-5-10-8-18(4)17-14(10)15(11,2)7-12(16-3)13(9)19/h13-14,17H,6-12H2,1-3,5H3;6-10,13,15,17H,5,11-12H2,1-2,4H3;5-9,12,16H,10-11H2,1-3H3,(H,23,24);9-11,15H,7-8H2,1-3,5-6H3;8-9,11-12H,5-7H2,1-2,4H3;2*7-8,11H,6H2,1-3,5H3;7-9,11H,5-6H2,1-2,4H3/t17-,22-;15-,17-,22-;16-,21-;15-,20-;11-,12-,16-;11-,15+;11-,15-;9-,11-,15-/m00000100/s1
InChIKeyICRKTCFUXFIHGV-KCNLYMBFSA-N
MW2413.11 g/mol
LogP25.82
Rot. Bonds6

About (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-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)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one (PubChem CID 158660394) has the molecular formula C146H166N26O8 and a molecular weight of 2413.11 g/mol. Its IUPAC name is (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one
PubChem CID158660394
Molecular FormulaC146H166N26O8
Molecular Weight2413.11 g/mol
Exact Mass2411.34
IUPAC Name(5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one
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)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cnn(C)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(C)cc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@H]2C(C)(C)C1=O
InChIInChI=1S/C22H29N3O.C22H23N3O.C21H21N3O.C20H23N5O.C16H19N3O.3C15H17N3O/c1-21(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;1-5-15-17-12-11-16-19(14-9-7-6-8-10-14)25(4)24-21(16)22(17,2)13-18(23-3)20(15)26;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;1-19(2)15-8-7-13-16(12-10-22-24(5)11-12)25(6)23-17(13)20(15,3)9-14(21-4)18(19)26;1-5-11-12-7-6-10-9-19(4)18-15(10)16(12,2)8-13(17-3)14(11)20;2*1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19;1-9-11-6-5-10-8-18(4)17-14(10)15(11,2)7-12(16-3)13(9)19/h13-14,17H,6-12H2,1-3,5H3;6-10,13,15,17H,5,11-12H2,1-2,4H3;5-9,12,16H,10-11H2,1-3H3,(H,23,24);9-11,15H,7-8H2,1-3,5-6H3;8-9,11-12H,5-7H2,1-2,4H3;2*7-8,11H,6H2,1-3,5H3;7-9,11H,5-6H2,1-2,4H3/t17-,22-;15-,17-,22-;16-,21-;15-,20-;11-,12-,16-;11-,15+;11-,15-;9-,11-,15-/m00000100/s1
InChIKeyICRKTCFUXFIHGV-KCNLYMBFSA-N
XLogP25.82
TPSA342.68 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds6
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002413.11
LogP ≤ 525.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one (CID 158660394) is (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one 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)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cnn(C)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(C)cc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is ICRKTCFUXFIHGV-KCNLYMBFSA-N. The full InChI is InChI=1S/C22H29N3O.C22H23N3O.C21H21N3O.C20H23N5O.C16H19N3O.3C15H17N3O/c1-21(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;1-5-15-17-12-11-16-19(14-9-7-6-8-10-14)25(4)24-21(16)22(17,2)13-18(23-3)20(15)26;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;1-19(2)15-8-7-13-16(12-10-22-24(5)11-12)25(6)23-17(13)20(15,3)9-14(21-4)18(19)26;1-5-11-12-7-6-10-9-19(4)18-15(10)16(12,2)8-13(17-3)14(11)20;2*1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19;1-9-11-6-5-10-8-18(4)17-14(10)15(11,2)7-12(16-3)13(9)19/h13-14,17H,6-12H2,1-3,5H3;6-10,13,15,17H,5,11-12H2,1-2,4H3;5-9,12,16H,10-11H2,1-3H3,(H,23,24);9-11,15H,7-8H2,1-3,5-6H3;8-9,11-12H,5-7H2,1-2,4H3;2*7-8,11H,6H2,1-3,5H3;7-9,11H,5-6H2,1-2,4H3/t17-,22-;15-,17-,22-;16-,21-;15-,20-;11-,12-,16-;11-,15+;11-,15-;9-,11-,15-/m00000100/s1.
What are the key properties of (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-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)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 2413.11 g/mol, XLogP of 25.82, 6 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-3-cyclohexyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-6-ethyl-8-isocyano-2,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(4aS,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methylpyrazol-4-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 158660394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).