5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid

C22H29N3O2 — CID 118343136

IUPAC5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid
SMILESCCN(c1cnc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H29N3O2/c1-7-25(19-13-23-17(12-24-19)20(26)27)18-11-16-15(10-14(18)2)21(3,4)8-9-22(16,5)6/h10-13H,7-9H2,1-6H3,(H,26,27)
InChIKeyIOUOLCFRWHTJBJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.99
Rot. Bonds4

About 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid

5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid (PubChem CID 118343136) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid
PubChem CID118343136
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid
SMILESCCN(c1cnc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H29N3O2/c1-7-25(19-13-23-17(12-24-19)20(26)27)18-11-16-15(10-14(18)2)21(3,4)8-9-22(16,5)6/h10-13H,7-9H2,1-6H3,(H,26,27)
InChIKeyIOUOLCFRWHTJBJ-UHFFFAOYSA-N
XLogP4.99
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid (CID 118343136) is 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid is CCN(c1cnc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid?
The InChIKey is IOUOLCFRWHTJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-7-25(19-13-23-17(12-24-19)20(26)27)18-11-16-15(10-14(18)2)21(3,4)8-9-22(16,5)6/h10-13H,7-9H2,1-6H3,(H,26,27).
What are the key properties of 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid?
5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 118343136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).