(5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane

C86H100N12O6 — CID 159717379

IUPAC(5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane
SMILESCC1(C)C(=O)/C(=C\O)C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@@H]12.CC1(C)c2oncc2C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@@H]12.CNO.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cnn(-c4ccccc4)c3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/2C21H23N3O.C21H21N3O.C21H24N2O2.CH5NO.CH4/c1-20(2)17-10-9-14-12-22-24(16-7-5-4-6-8-16)18(14)21(17,3)11-15-13-23-25-19(15)20;2*1-20(2)17-11-10-14-13-23-24(15-8-6-5-7-9-15)18(14)21(17,3)12-16(22-4)19(20)25;1-20(2)17-10-9-14-12-22-23(16-7-5-4-6-8-16)18(14)21(17,3)11-15(13-24)19(20)25;1-2-3;/h4-8,12-13,17H,9-11H2,1-3H3;5-9,13,17,25H,10-12H2,1-3H3;5-9,12-13,17H,10-11H2,1-3H3;4-8,12-13,17,24H,9-11H2,1-3H3;2-3H,1H3;1H4/b;;;15-13-;;/t4*17-,21-;;/m0000../s1/i;;;;;1T
InChIKeyMZPHVFCLQDJOPG-VBQLUWJXSA-N
MW1399.83 g/mol
LogP17.49
Rot. Bonds4

About (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane

(5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane (PubChem CID 159717379) has the molecular formula C86H100N12O6 and a molecular weight of 1399.83 g/mol. Its IUPAC name is (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane.

Molecular Properties

Compound Name(5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane
PubChem CID159717379
Molecular FormulaC86H100N12O6
Molecular Weight1399.83 g/mol
Exact Mass1398.80
IUPAC Name(5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane
SMILESCC1(C)C(=O)/C(=C\O)C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@@H]12.CC1(C)c2oncc2C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@@H]12.CNO.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cnn(-c4ccccc4)c3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/2C21H23N3O.C21H21N3O.C21H24N2O2.CH5NO.CH4/c1-20(2)17-10-9-14-12-22-24(16-7-5-4-6-8-16)18(14)21(17,3)11-15-13-23-25-19(15)20;2*1-20(2)17-11-10-14-13-23-24(15-8-6-5-7-9-15)18(14)21(17,3)12-16(22-4)19(20)25;1-20(2)17-10-9-14-12-22-23(16-7-5-4-6-8-16)18(14)21(17,3)11-15(13-24)19(20)25;1-2-3;/h4-8,12-13,17H,9-11H2,1-3H3;5-9,13,17,25H,10-12H2,1-3H3;5-9,12-13,17H,10-11H2,1-3H3;4-8,12-13,17,24H,9-11H2,1-3H3;2-3H,1H3;1H4/b;;;15-13-;;/t4*17-,21-;;/m0000../s1/i;;;;;1T
InChIKeyMZPHVFCLQDJOPG-VBQLUWJXSA-N
XLogP17.49
TPSA212.89 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.83
LogP ≤ 517.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane with MolForge

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Related Compounds

(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)
CID 158455027
CID 172960501
CID 172960501
CID 158279025
CID 158279025
(4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate
CID 159311880
(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858787
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane
CID 160764250
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbaldehyde
CID 58802169
(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858749
(5aR)-6,6,10a-trimethyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole
CID 163693771
(6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;N-methylhydroxylamine;tritiomethane
CID 167587055
(5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
CID 160725495
CID 172986692
CID 172986692

Frequently Asked Questions

What is the IUPAC name of (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane?
The IUPAC name of (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane (CID 159717379) is (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane.
What is the SMILES notation for (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane?
The canonical SMILES for (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane is CC1(C)C(=O)/C(=C\O)C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@@H]12.CC1(C)c2oncc2C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@@H]12.CNO.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cnn(-c4ccccc4)c3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane?
The InChIKey is MZPHVFCLQDJOPG-VBQLUWJXSA-N. The full InChI is InChI=1S/2C21H23N3O.C21H21N3O.C21H24N2O2.CH5NO.CH4/c1-20(2)17-10-9-14-12-22-24(16-7-5-4-6-8-16)18(14)21(17,3)11-15-13-23-25-19(15)20;2*1-20(2)17-11-10-14-13-23-24(15-8-6-5-7-9-15)18(14)21(17,3)12-16(22-4)19(20)25;1-20(2)17-10-9-14-12-22-23(16-7-5-4-6-8-16)18(14)21(17,3)11-15(13-24)19(20)25;1-2-3;/h4-8,12-13,17H,9-11H2,1-3H3;5-9,13,17,25H,10-12H2,1-3H3;5-9,12-13,17H,10-11H2,1-3H3;4-8,12-13,17,24H,9-11H2,1-3H3;2-3H,1H3;1H4/b;;;15-13-;;/t4*17-,21-;;/m0000../s1/i;;;;;1T.
What are the key properties of (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane?
(5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane has a molecular weight of 1399.83 g/mol, XLogP of 17.49, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10aS)-6,6,10a-trimethyl-1-phenyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazole;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-1-phenyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;N-methylhydroxylamine;tritiomethane is sourced from PubChem (CID 159717379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).