ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate

C19H23N3O3 — CID 67990367

IUPACethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C19H23N3O3/c1-6-25-17(24)14-12-7-8-13-18(2,3)16(23)11(10-20)9-19(13,4)15(12)21-22(14)5/h9,13H,6-8H2,1-5H3/t13-,19-/m0/s1
InChIKeyMYSXXMOOQJXCAZ-DJJJIMSYSA-N
MW341.41 g/mol
LogP2.48
Rot. Bonds2

About ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate

ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate (PubChem CID 67990367) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate
PubChem CID67990367
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nameethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C19H23N3O3/c1-6-25-17(24)14-12-7-8-13-18(2,3)16(23)11(10-20)9-19(13,4)15(12)21-22(14)5/h9,13H,6-8H2,1-5H3/t13-,19-/m0/s1
InChIKeyMYSXXMOOQJXCAZ-DJJJIMSYSA-N
XLogP2.48
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate?
The IUPAC name of ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate (CID 67990367) is ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate.
What is the SMILES notation for ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate?
The canonical SMILES for ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate is CCOC(=O)c1c2c(nn1C)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate?
The InChIKey is MYSXXMOOQJXCAZ-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-6-25-17(24)14-12-7-8-13-18(2,3)16(23)11(10-20)9-19(13,4)15(12)21-22(14)5/h9,13H,6-8H2,1-5H3/t13-,19-/m0/s1.
What are the key properties of ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate?
ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylate is sourced from PubChem (CID 67990367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).