2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H17N3O2 — CID 114474676

IUPAC2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1ncc(N2CCc3c(cccc3C(=O)O)C2)nc1C
InChIInChI=1S/C16H17N3O2/c1-10-11(2)18-15(8-17-10)19-7-6-13-12(9-19)4-3-5-14(13)16(20)21/h3-5,8H,6-7,9H2,1-2H3,(H,20,21)
InChIKeySLXKEANKJHRECK-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.35
Rot. Bonds2

About 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 114474676) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID114474676
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1ncc(N2CCc3c(cccc3C(=O)O)C2)nc1C
InChIInChI=1S/C16H17N3O2/c1-10-11(2)18-15(8-17-10)19-7-6-13-12(9-19)4-3-5-14(13)16(20)21/h3-5,8H,6-7,9H2,1-2H3,(H,20,21)
InChIKeySLXKEANKJHRECK-UHFFFAOYSA-N
XLogP2.35
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-pyridinyl]-phenylmethanone
CID 102546473
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyridine-3-carboxylic acid
CID 102545800
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 45138093
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166291482
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559501
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426703

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 114474676) is 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is Cc1ncc(N2CCc3c(cccc3C(=O)O)C2)nc1C.
What is the InChIKey of 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is SLXKEANKJHRECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-11(2)18-15(8-17-10)19-7-6-13-12(9-19)4-3-5-14(13)16(20)21/h3-5,8H,6-7,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 114474676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).