6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid

C22H23NO2Se — CID 22641070

IUPAC6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc([Se]C#Cc3ccc(C(=O)O)cn3)ccc21
InChIInChI=1S/C22H23NO2Se/c1-21(2)10-11-22(3,4)19-13-17(7-8-18(19)21)26-12-9-16-6-5-15(14-23-16)20(24)25/h5-8,13-14H,10-11H2,1-4H3,(H,24,25)
InChIKeyWWFPBBQGQREJFB-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.47
Rot. Bonds2

About 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid

6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid (PubChem CID 22641070) has the molecular formula C22H23NO2Se and a molecular weight of 412.39 g/mol. Its IUPAC name is 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid
PubChem CID22641070
Molecular FormulaC22H23NO2Se
Molecular Weight412.39 g/mol
Exact Mass413.09
IUPAC Name6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc([Se]C#Cc3ccc(C(=O)O)cn3)ccc21
InChIInChI=1S/C22H23NO2Se/c1-21(2)10-11-22(3,4)19-13-17(7-8-18(19)21)26-12-9-16-6-5-15(14-23-16)20(24)25/h5-8,13-14H,10-11H2,1-4H3,(H,24,25)
InChIKeyWWFPBBQGQREJFB-UHFFFAOYSA-N
XLogP3.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid 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 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid (CID 22641070) is 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid is CC1(C)CCC(C)(C)c2cc([Se]C#Cc3ccc(C(=O)O)cn3)ccc21.
What is the InChIKey of 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid?
The InChIKey is WWFPBBQGQREJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2Se/c1-21(2)10-11-22(3,4)19-13-17(7-8-18(19)21)26-12-9-16-6-5-15(14-23-16)20(24)25/h5-8,13-14H,10-11H2,1-4H3,(H,24,25).
What are the key properties of 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid?
6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid has a molecular weight of 412.39 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 22641070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).