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

C20H21N3O2 — CID 164763898

IUPAC6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2nc(C#Cc3ccc(C(=O)O)cn3)cnc21
InChIInChI=1S/C20H21N3O2/c1-19(2)9-10-20(3,4)17-16(19)22-12-15(23-17)8-7-14-6-5-13(11-21-14)18(24)25/h5-6,11-12H,9-10H2,1-4H3,(H,24,25)
InChIKeyPFNKKRRXYIVSAN-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.32
Rot. Bonds1

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

6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid (PubChem CID 164763898) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid
PubChem CID164763898
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2nc(C#Cc3ccc(C(=O)O)cn3)cnc21
InChIInChI=1S/C20H21N3O2/c1-19(2)9-10-20(3,4)17-16(19)22-12-15(23-17)8-7-14-6-5-13(11-21-14)18(24)25/h5-6,11-12H,9-10H2,1-4H3,(H,24,25)
InChIKeyPFNKKRRXYIVSAN-UHFFFAOYSA-N
XLogP3.32
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid
CID 22641070
6-[2-(1-hydroxycyclohexyl)ethynyl]pyridine-3-carboxylic acid
CID 169245761
4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid
CID 178096883
6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid
CID 18989939
6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid
CID 66870720
6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170473118
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 158849611
6-(6-hydroxyhex-1-ynyl)pyridine-3-carboxylic acid
CID 160528594
4-[methyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoic acid
CID 118243725
4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 123247240
4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid
CID 162688776
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid (CID 164763898) is 6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid is CC1(C)CCC(C)(C)c2nc(C#Cc3ccc(C(=O)O)cn3)cnc21.
What is the InChIKey of 6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid?
The InChIKey is PFNKKRRXYIVSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-19(2)9-10-20(3,4)17-16(19)22-12-15(23-17)8-7-14-6-5-13(11-21-14)18(24)25/h5-6,11-12H,9-10H2,1-4H3,(H,24,25).
What are the key properties of 6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid?
6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 164763898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).