(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one

C18H21N5O2 — CID 88858998

IUPAC(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nn(C)c(-c4nc(C)no4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C18H21N5O2/c1-9-12-7-6-11-14(17-20-10(2)22-25-17)23(5)21-16(11)18(12,3)8-13(19-4)15(9)24/h9,12-13H,6-8H2,1-3,5H3/t9-,12-,13?,18-/m0/s1
InChIKeyYMFRMKVJMPCBQL-ULRBACEISA-N
MW339.40 g/mol
LogP2.50
Rot. Bonds1

About (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one

(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one (PubChem CID 88858998) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
PubChem CID88858998
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nn(C)c(-c4nc(C)no4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C18H21N5O2/c1-9-12-7-6-11-14(17-20-10(2)22-25-17)23(5)21-16(11)18(12,3)8-13(19-4)15(9)24/h9,12-13H,6-8H2,1-3,5H3/t9-,12-,13?,18-/m0/s1
InChIKeyYMFRMKVJMPCBQL-ULRBACEISA-N
XLogP2.50
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-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

(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485662
(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
CID 140868806
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685485
(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;tritiomethane
CID 160820098
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685408
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-8-carbaldehyde
CID 123553985
(5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
CID 134231871
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-8-carbaldehyde
CID 88858980
(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858916
(5aR,9aS)-2,6,6,8,9a-pentamethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-2,6,8,9a-tetramethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;(1S,9S,10S,12R,14R)-12-isocyano-1,4,10-trimethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one
CID 159828075
bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
CID 158451561
(5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858792

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one (CID 88858998) is (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one is [C-]#[N+]C1C[C@]2(C)c3nn(C)c(-c4nc(C)no4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
The InChIKey is YMFRMKVJMPCBQL-ULRBACEISA-N. The full InChI is InChI=1S/C18H21N5O2/c1-9-12-7-6-11-14(17-20-10(2)22-25-17)23(5)21-16(11)18(12,3)8-13(19-4)15(9)24/h9,12-13H,6-8H2,1-3,5H3/t9-,12-,13?,18-/m0/s1.
What are the key properties of (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one has a molecular weight of 339.40 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 88858998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).