2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C17H18N4O3 — CID 67306049

IUPAC2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(N)nn3)cc2C1=O
InChIInChI=1S/C17H18N4O3/c1-9(2)15(17(23)24)21-8-11-4-3-10(7-12(11)16(21)22)13-5-6-14(18)20-19-13/h3-7,9,15H,8H2,1-2H3,(H2,18,20)(H,23,24)
InChIKeyWHZIGCARMLPCLR-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.79
Rot. Bonds4

About 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67306049) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67306049
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(N)nn3)cc2C1=O
InChIInChI=1S/C17H18N4O3/c1-9(2)15(17(23)24)21-8-11-4-3-10(7-12(11)16(21)22)13-5-6-14(18)20-19-13/h3-7,9,15H,8H2,1-2H3,(H2,18,20)(H,23,24)
InChIKeyWHZIGCARMLPCLR-UHFFFAOYSA-N
XLogP1.79
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67306049) is 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(N)nn3)cc2C1=O.
What is the InChIKey of 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is WHZIGCARMLPCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-9(2)15(17(23)24)21-8-11-4-3-10(7-12(11)16(21)22)13-5-6-14(18)20-19-13/h3-7,9,15H,8H2,1-2H3,(H2,18,20)(H,23,24).
What are the key properties of 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 326.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-aminopyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67306049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).