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

C17H20N4O2 — CID 122047957

IUPAC5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid
SMILESCC(CNc1cnc(C(=O)O)cn1)N1CCc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c1-12(8-19-16-10-18-15(9-20-16)17(22)23)21-7-6-13-4-2-3-5-14(13)11-21/h2-5,9-10,12H,6-8,11H2,1H3,(H,19,20)(H,22,23)
InChIKeySWIXXCRTGHQJKW-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.03
Rot. Bonds5

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

5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid (PubChem CID 122047957) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid
PubChem CID122047957
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid
SMILESCC(CNc1cnc(C(=O)O)cn1)N1CCc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c1-12(8-19-16-10-18-15(9-20-16)17(22)23)21-7-6-13-4-2-3-5-14(13)11-21/h2-5,9-10,12H,6-8,11H2,1H3,(H,19,20)(H,22,23)
InChIKeySWIXXCRTGHQJKW-UHFFFAOYSA-N
XLogP2.03
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(4-phenylpiperazin-1-yl)propylamino]pyrazine-2-carboxylic acid
CID 122047756
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropan-2-amine
CID 55070081
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
3-amino-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrazine-2-carboxamide
CID 32929129
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 51727801
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]ethanesulfonamide
CID 94060161
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
(5-anilinopyrazin-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109284050
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111121019
N-[3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 96508429

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid (CID 122047957) is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid is CC(CNc1cnc(C(=O)O)cn1)N1CCc2ccccc2C1.
What is the InChIKey of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid?
The InChIKey is SWIXXCRTGHQJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12(8-19-16-10-18-15(9-20-16)17(22)23)21-7-6-13-4-2-3-5-14(13)11-21/h2-5,9-10,12H,6-8,11H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid?
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122047957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).