(2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid

C14H23N3O3 — CID 168984583

IUPAC(2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1nc(CCN(C)C)ccc1=O
InChIInChI=1S/C14H23N3O3/c1-10(2)9-12(14(19)20)17-13(18)6-5-11(15-17)7-8-16(3)4/h5-6,10,12H,7-9H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyPLROHSOVEBLAKL-LBPRGKRZSA-N
MW281.36 g/mol
LogP1.02
Rot. Bonds7

About (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid

(2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid (PubChem CID 168984583) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid
PubChem CID168984583
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1nc(CCN(C)C)ccc1=O
InChIInChI=1S/C14H23N3O3/c1-10(2)9-12(14(19)20)17-13(18)6-5-11(15-17)7-8-16(3)4/h5-6,10,12H,7-9H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyPLROHSOVEBLAKL-LBPRGKRZSA-N
XLogP1.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid (CID 168984583) is (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)n1nc(CCN(C)C)ccc1=O.
What is the InChIKey of (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The InChIKey is PLROHSOVEBLAKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)9-12(14(19)20)17-13(18)6-5-11(15-17)7-8-16(3)4/h5-6,10,12H,7-9H2,1-4H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
(2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 168984583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).