2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C26H25N3O — CID 76533920

IUPAC2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1nc2c(c1-c1ccc3ccccc3c1)CCC1C(C)(C)C(=O)C(C#N)=CC21C
InChIInChI=1S/C26H25N3O/c1-25(2)21-12-11-20-22(18-10-9-16-7-5-6-8-17(16)13-18)29(4)28-23(20)26(21,3)14-19(15-27)24(25)30/h5-10,13-14,21H,11-12H2,1-4H3
InChIKeyQMIRRGLUUJMVHZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.12
Rot. Bonds1

About 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 76533920) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID76533920
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1nc2c(c1-c1ccc3ccccc3c1)CCC1C(C)(C)C(=O)C(C#N)=CC21C
InChIInChI=1S/C26H25N3O/c1-25(2)21-12-11-20-22(18-10-9-16-7-5-6-8-17(16)13-18)29(4)28-23(20)26(21,3)14-19(15-27)24(25)30/h5-10,13-14,21H,11-12H2,1-4H3
InChIKeyQMIRRGLUUJMVHZ-UHFFFAOYSA-N
XLogP5.12
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 76533920) is 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is Cn1nc2c(c1-c1ccc3ccccc3c1)CCC1C(C)(C)C(=O)C(C#N)=CC21C.
What is the InChIKey of 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is QMIRRGLUUJMVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-25(2)21-12-11-20-22(18-10-9-16-7-5-6-8-17(16)13-18)29(4)28-23(20)26(21,3)14-19(15-27)24(25)30/h5-10,13-14,21H,11-12H2,1-4H3.
What are the key properties of 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 395.51 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 76533920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).