2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline

C14H14ClN3 — CID 107373295

IUPAC2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESClCc1cnc(N2CCc3ccccc3C2)cn1
InChIInChI=1S/C14H14ClN3/c15-7-13-8-17-14(9-16-13)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,8-9H,5-7,10H2
InChIKeyOERRKJIBLLWKNW-UHFFFAOYSA-N
MW259.74 g/mol
LogP2.78
Rot. Bonds2

About 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline

2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 107373295) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID107373295
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESClCc1cnc(N2CCc3ccccc3C2)cn1
InChIInChI=1S/C14H14ClN3/c15-7-13-8-17-14(9-16-13)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,8-9H,5-7,10H2
InChIKeyOERRKJIBLLWKNW-UHFFFAOYSA-N
XLogP2.78
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)pyrazin-2-amine
CID 80652373
2-(chloromethyl)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine
CID 107373291
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
2-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 53408781
5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrazin-2-amine
CID 80652652
N-[[5-(1,3-dihydroisoindol-2-yl)pyrazin-2-yl]methyl]ethanamine
CID 107378785
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 109284169
2-(5-chloro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66232998
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 62483560
N-[[5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]methyl]ethanamine
CID 114925111
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-pyridinyl]ethanol
CID 102545814
2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 115620482

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline (CID 107373295) is 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline is ClCc1cnc(N2CCc3ccccc3C2)cn1.
What is the InChIKey of 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is OERRKJIBLLWKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c15-7-13-8-17-14(9-16-13)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,8-9H,5-7,10H2.
What are the key properties of 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline?
2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 259.74 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 107373295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).