(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one

C19H20N2O2 — CID 118291841

IUPAC(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3[nH]ncc3CC[C@@H]12
InChIInChI=1S/C19H20N2O2/c1-12-16-8-7-13-10-20-21-18(13)19(16,9-14(11-22)17(12)23)15-5-3-2-4-6-15/h2-6,10-12,16,22H,7-9H2,1H3,(H,20,21)/b14-11-/t12-,16-,19+/m0/s1
InChIKeyCXYCRDIQOUUICZ-JHZUWFJWSA-N
MW308.38 g/mol
LogP3.31
Rot. Bonds1

About (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one

(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one (PubChem CID 118291841) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
PubChem CID118291841
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3[nH]ncc3CC[C@@H]12
InChIInChI=1S/C19H20N2O2/c1-12-16-8-7-13-10-20-21-18(13)19(16,9-14(11-22)17(12)23)15-5-3-2-4-6-15/h2-6,10-12,16,22H,7-9H2,1H3,(H,20,21)/b14-11-/t12-,16-,19+/m0/s1
InChIKeyCXYCRDIQOUUICZ-JHZUWFJWSA-N
XLogP3.31
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 118291889
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione
CID 137010131
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
CID 118291355
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 118291071
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291349
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-2-(2-methoxyphenyl)-7-methyl-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291027
(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione
CID 146248650
(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 118291420
ethyl 4-[(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-7-methyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-10a-yl]benzoate
CID 118291392
(6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 154369847
methyl 3-[(5aR,6S,9aR)-8-cyano-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-9a-yl]benzoate
CID 118291769
(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
CID 134486081

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one (CID 118291841) is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one is C[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3[nH]ncc3CC[C@@H]12.
What is the InChIKey of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one?
The InChIKey is CXYCRDIQOUUICZ-JHZUWFJWSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-12-16-8-7-13-10-20-21-18(13)19(16,9-14(11-22)17(12)23)15-5-3-2-4-6-15/h2-6,10-12,16,22H,7-9H2,1H3,(H,20,21)/b14-11-/t12-,16-,19+/m0/s1.
What are the key properties of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one?
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one has a molecular weight of 308.38 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 118291841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).