(5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile

C20H21N3O2 — CID 175183740

IUPAC(5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESCOc1ccc([C@@]23CC(C#N)C(=O)[C@@H](C)[C@@H]2CCc2cn[nH]c23)cc1
InChIInChI=1S/C20H21N3O2/c1-12-17-8-3-13-11-22-23-19(13)20(17,9-14(10-21)18(12)24)15-4-6-16(25-2)7-5-15/h4-7,11-12,14,17H,3,8-9H2,1-2H3,(H,22,23)/t12-,14?,17-,20-/m0/s1
InChIKeyBYFPLCYAHGXLFJ-VGXJXSSLSA-N
MW335.41 g/mol
LogP3.02
Rot. Bonds2

About (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile

(5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile (PubChem CID 175183740) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
PubChem CID175183740
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESCOc1ccc([C@@]23CC(C#N)C(=O)[C@@H](C)[C@@H]2CCc2cn[nH]c23)cc1
InChIInChI=1S/C20H21N3O2/c1-12-17-8-3-13-11-22-23-19(13)20(17,9-14(10-21)18(12)24)15-4-6-16(25-2)7-5-15/h4-7,11-12,14,17H,3,8-9H2,1-2H3,(H,22,23)/t12-,14?,17-,20-/m0/s1
InChIKeyBYFPLCYAHGXLFJ-VGXJXSSLSA-N
XLogP3.02
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile (CID 175183740) is (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile is COc1ccc([C@@]23CC(C#N)C(=O)[C@@H](C)[C@@H]2CCc2cn[nH]c23)cc1.
What is the InChIKey of (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
The InChIKey is BYFPLCYAHGXLFJ-VGXJXSSLSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-17-8-3-13-11-22-23-19(13)20(17,9-14(10-21)18(12)24)15-4-6-16(25-2)7-5-15/h4-7,11-12,14,17H,3,8-9H2,1-2H3,(H,22,23)/t12-,14?,17-,20-/m0/s1.
What are the key properties of (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
(5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 175183740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).