(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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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

C135H150ClN21O8 — CID 158565827

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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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
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(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(C)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2C2(CCCC2)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(CCC)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H25N3O.C22H22ClN3O.C22H23N3O.C18H21N3O.C18H23N3O.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;1-21(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;1-17-10-13(19-2)16(22)18(8-4-5-9-18)14(17)7-6-12-11-21(3)20-15(12)17;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;1-10(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;6-10,13,17H,11-12H2,1-3,5H3;10-11,14H,4-9H2,1,3H3;10-11,14H,6-9H2,1-4H3;8-9,13H,6-7H2,1-4H3;7-8,11H,5-6H2,1-3H3,(H,17,18)/t18-,23-;2*17-,22-;14-,17+;14-,18-;13-,17-;11-,15-/m0001000/s1
InChIKeyHRLOTENYYFGKOT-OISHGGNWSA-N
MW2230.28 g/mol
LogP26.05
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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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

(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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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 (PubChem CID 158565827) has the molecular formula C135H150ClN21O8 and a molecular weight of 2230.28 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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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.

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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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
PubChem CID158565827
Molecular FormulaC135H150ClN21O8
Molecular Weight2230.28 g/mol
Exact Mass2228.17
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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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
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(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(C)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2C2(CCCC2)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(CCC)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H25N3O.C22H22ClN3O.C22H23N3O.C18H21N3O.C18H23N3O.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;1-21(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;1-17-10-13(19-2)16(22)18(8-4-5-9-18)14(17)7-6-12-11-21(3)20-15(12)17;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;1-10(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;6-10,13,17H,11-12H2,1-3,5H3;10-11,14H,4-9H2,1,3H3;10-11,14H,6-9H2,1-4H3;8-9,13H,6-7H2,1-4H3;7-8,11H,5-6H2,1-3H3,(H,17,18)/t18-,23-;2*17-,22-;14-,17+;14-,18-;13-,17-;11-,15-/m0001000/s1
InChIKeyHRLOTENYYFGKOT-OISHGGNWSA-N
XLogP26.05
TPSA302.68 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds5
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002230.28
LogP ≤ 526.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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 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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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?
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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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 (CID 158565827) 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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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.
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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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?
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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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 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(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(C)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2C2(CCCC2)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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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?
The InChIKey is HRLOTENYYFGKOT-OISHGGNWSA-N. The full InChI is InChI=1S/C23H25N3O.C22H22ClN3O.C22H23N3O.C18H21N3O.C18H23N3O.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;1-21(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;1-17-10-13(19-2)16(22)18(8-4-5-9-18)14(17)7-6-12-11-21(3)20-15(12)17;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;1-10(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;6-10,13,17H,11-12H2,1-3,5H3;10-11,14H,4-9H2,1,3H3;10-11,14H,6-9H2,1-4H3;8-9,13H,6-7H2,1-4H3;7-8,11H,5-6H2,1-3H3,(H,17,18)/t18-,23-;2*17-,22-;14-,17+;14-,18-;13-,17-;11-,15-/m0001000/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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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?
(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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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 has a molecular weight of 2230.28 g/mol, XLogP of 26.05, 5 rotatable bonds, 1 hydrogen bond donors, and 21 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-2,9a-dimethylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-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-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 is sourced from PubChem (CID 158565827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).