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

C21H21N3O3 — CID 118291769

IUPACmethyl 3-[(5aR,6S,9aR)-8-cyano-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-9a-yl]benzoate
SMILESCOC(=O)c1cccc([C@@]23CC(C#N)C(=O)[C@@H](C)[C@H]2CCc2cn[nH]c23)c1
InChIInChI=1S/C21H21N3O3/c1-12-17-7-6-14-11-23-24-19(14)21(17,9-15(10-22)18(12)25)16-5-3-4-13(8-16)20(26)27-2/h3-5,8,11-12,15,17H,6-7,9H2,1-2H3,(H,23,24)/t12-,15?,17+,21-/m0/s1
InChIKeyLOSRUECORCAYGL-XAQLGRJKSA-N
MW363.42 g/mol
LogP2.79
Rot. Bonds2

About 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

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 (PubChem CID 118291769) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[(5aR,6S,9aR)-8-cyano-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-9a-yl]benzoate
PubChem CID118291769
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 3-[(5aR,6S,9aR)-8-cyano-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-9a-yl]benzoate
SMILESCOC(=O)c1cccc([C@@]23CC(C#N)C(=O)[C@@H](C)[C@H]2CCc2cn[nH]c23)c1
InChIInChI=1S/C21H21N3O3/c1-12-17-7-6-14-11-23-24-19(14)21(17,9-15(10-22)18(12)25)16-5-3-4-13(8-16)20(26)27-2/h3-5,8,11-12,15,17H,6-7,9H2,1-2H3,(H,23,24)/t12-,15?,17+,21-/m0/s1
InChIKeyLOSRUECORCAYGL-XAQLGRJKSA-N
XLogP2.79
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc([C@@]23CC(C#N)C(=O)[C@@H](C)[C@H]2CCc2cn[nH]c23)c1.
What is the InChIKey of 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?
The InChIKey is LOSRUECORCAYGL-XAQLGRJKSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-12-17-7-6-14-11-23-24-19(14)21(17,9-15(10-22)18(12)25)16-5-3-4-13(8-16)20(26)27-2/h3-5,8,11-12,15,17H,6-7,9H2,1-2H3,(H,23,24)/t12-,15?,17+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 363.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118291769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).