(5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C21H27N3O — CID 57386443

IUPAC(5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3nn(C4CCCCC4)cc3CC[C@@H]12
InChIInChI=1S/C21H27N3O/c1-20(2)17-10-9-14-13-24(16-7-5-4-6-8-16)23-18(14)21(17,3)11-15(12-22)19(20)25/h11,13,16-17H,4-10H2,1-3H3/t17-,21-/m0/s1
InChIKeyAAFIUZLWKXSDAM-UWJYYQICSA-N
MW337.47 g/mol
LogP4.27
Rot. Bonds1

About (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 57386443) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID57386443
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3nn(C4CCCCC4)cc3CC[C@@H]12
InChIInChI=1S/C21H27N3O/c1-20(2)17-10-9-14-13-24(16-7-5-4-6-8-16)23-18(14)21(17,3)11-15(12-22)19(20)25/h11,13,16-17H,4-10H2,1-3H3/t17-,21-/m0/s1
InChIKeyAAFIUZLWKXSDAM-UWJYYQICSA-N
XLogP4.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 57386443) is (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)c3nn(C4CCCCC4)cc3CC[C@@H]12.
What is the InChIKey of (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is AAFIUZLWKXSDAM-UWJYYQICSA-N. The full InChI is InChI=1S/C21H27N3O/c1-20(2)17-10-9-14-13-24(16-7-5-4-6-8-16)23-18(14)21(17,3)11-15(12-22)19(20)25/h11,13,16-17H,4-10H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 337.47 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2-cyclohexyl-6,6,9a-trimethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 57386443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).