2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C16H17N3O2 — CID 65067036

IUPAC2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(c1cnccn1)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C16H17N3O2/c1-11(14-10-17-7-8-18-14)19-9-6-12-4-2-3-5-13(12)15(19)16(20)21/h2-5,7-8,10-11,15H,6,9H2,1H3,(H,20,21)
InChIKeyAZJZHLJAMTUPCN-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.22
Rot. Bonds3

About 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 65067036) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID65067036
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(c1cnccn1)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C16H17N3O2/c1-11(14-10-17-7-8-18-14)19-9-6-12-4-2-3-5-13(12)15(19)16(20)21/h2-5,7-8,10-11,15H,6,9H2,1H3,(H,20,21)
InChIKeyAZJZHLJAMTUPCN-UHFFFAOYSA-N
XLogP2.22
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 65067036) is 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(c1cnccn1)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is AZJZHLJAMTUPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(14-10-17-7-8-18-14)19-9-6-12-4-2-3-5-13(12)15(19)16(20)21/h2-5,7-8,10-11,15H,6,9H2,1H3,(H,20,21).
What are the key properties of 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 65067036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).