(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C19H21N5O2 — CID 67990326

IUPAC(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1nnc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC3)o1
InChIInChI=1S/C19H21N5O2/c1-10-21-22-17(26-10)14-12-6-7-13-18(2,3)16(25)11(9-20)8-19(13,4)15(12)23-24(14)5/h8,13H,6-7H2,1-5H3/t13-,19-/m0/s1
InChIKeyLKTBHVAFXNABAS-DJJJIMSYSA-N
MW351.41 g/mol
LogP2.66
Rot. Bonds1

About (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 67990326) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID67990326
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1nnc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC3)o1
InChIInChI=1S/C19H21N5O2/c1-10-21-22-17(26-10)14-12-6-7-13-18(2,3)16(25)11(9-20)8-19(13,4)15(12)23-24(14)5/h8,13H,6-7H2,1-5H3/t13-,19-/m0/s1
InChIKeyLKTBHVAFXNABAS-DJJJIMSYSA-N
XLogP2.66
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 67990326) is (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is Cc1nnc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC3)o1.
What is the InChIKey of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is LKTBHVAFXNABAS-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-10-21-22-17(26-10)14-12-6-7-13-18(2,3)16(25)11(9-20)8-19(13,4)15(12)23-24(14)5/h8,13H,6-7H2,1-5H3/t13-,19-/m0/s1.
What are the key properties of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 67990326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).