2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride

C16H19Cl2N3O2 — CID 66877716

IUPAC2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride
SMILESCc1ccc(-c2ccc3c(c2)CCN(CC(=O)O)C3)nn1.Cl.Cl
InChIInChI=1S/C16H17N3O2.2ClH/c1-11-2-5-15(18-17-11)13-3-4-14-9-19(10-16(20)21)7-6-12(14)8-13;;/h2-5,8H,6-7,9-10H2,1H3,(H,20,21);2*1H
InChIKeyOIWBXEGZYXGLMS-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.74
Rot. Bonds3

About 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride

2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride (PubChem CID 66877716) has the molecular formula C16H19Cl2N3O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride
PubChem CID66877716
Molecular FormulaC16H19Cl2N3O2
Molecular Weight356.25 g/mol
Exact Mass355.09
IUPAC Name2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride
SMILESCc1ccc(-c2ccc3c(c2)CCN(CC(=O)O)C3)nn1.Cl.Cl
InChIInChI=1S/C16H17N3O2.2ClH/c1-11-2-5-15(18-17-11)13-3-4-14-9-19(10-16(20)21)7-6-12(14)8-13;;/h2-5,8H,6-7,9-10H2,1H3,(H,20,21);2*1H
InChIKeyOIWBXEGZYXGLMS-UHFFFAOYSA-N
XLogP2.74
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride (CID 66877716) is 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride is Cc1ccc(-c2ccc3c(c2)CCN(CC(=O)O)C3)nn1.Cl.Cl.
What is the InChIKey of 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride?
The InChIKey is OIWBXEGZYXGLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.2ClH/c1-11-2-5-15(18-17-11)13-3-4-14-9-19(10-16(20)21)7-6-12(14)8-13;;/h2-5,8H,6-7,9-10H2,1H3,(H,20,21);2*1H.
What are the key properties of 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride?
2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride has a molecular weight of 356.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 66877716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).