5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid

C17H17N3O4 — CID 122054483

IUPAC5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid
SMILESCCOC(=O)C1CN(c2cnc(C(=O)O)cn2)Cc2ccccc21
InChIInChI=1S/C17H17N3O4/c1-2-24-17(23)13-10-20(9-11-5-3-4-6-12(11)13)15-8-18-14(7-19-15)16(21)22/h3-8,13H,2,9-10H2,1H3,(H,21,22)
InChIKeySAMIPDNNOLGKQK-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.84
Rot. Bonds4

About 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid

5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid (PubChem CID 122054483) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid
PubChem CID122054483
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid
SMILESCCOC(=O)C1CN(c2cnc(C(=O)O)cn2)Cc2ccccc21
InChIInChI=1S/C17H17N3O4/c1-2-24-17(23)13-10-20(9-11-5-3-4-6-12(11)13)15-8-18-14(7-19-15)16(21)22/h3-8,13H,2,9-10H2,1H3,(H,21,22)
InChIKeySAMIPDNNOLGKQK-UHFFFAOYSA-N
XLogP1.84
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid (CID 122054483) is 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid is CCOC(=O)C1CN(c2cnc(C(=O)O)cn2)Cc2ccccc21.
What is the InChIKey of 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid?
The InChIKey is SAMIPDNNOLGKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-2-24-17(23)13-10-20(9-11-5-3-4-6-12(11)13)15-8-18-14(7-19-15)16(21)22/h3-8,13H,2,9-10H2,1H3,(H,21,22).
What are the key properties of 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid?
5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).