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

C15H25N3O3 — CID 168984548

IUPAC(2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(=O)n([C@@H](CC(C)C)C(=O)O)nc1CCN(C)C
InChIInChI=1S/C15H25N3O3/c1-10(2)8-13(15(20)21)18-14(19)9-11(3)12(16-18)6-7-17(4)5/h9-10,13H,6-8H2,1-5H3,(H,20,21)/t13-/m0/s1
InChIKeyBTXONDNFDMGCNH-ZDUSSCGKSA-N
MW295.38 g/mol
LogP1.33
Rot. Bonds7

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

(2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (PubChem CID 168984548) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
PubChem CID168984548
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(=O)n([C@@H](CC(C)C)C(=O)O)nc1CCN(C)C
InChIInChI=1S/C15H25N3O3/c1-10(2)8-13(15(20)21)18-14(19)9-11(3)12(16-18)6-7-17(4)5/h9-10,13H,6-8H2,1-5H3,(H,20,21)/t13-/m0/s1
InChIKeyBTXONDNFDMGCNH-ZDUSSCGKSA-N
XLogP1.33
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.33
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]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (CID 168984548) is (2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is Cc1cc(=O)n([C@@H](CC(C)C)C(=O)O)nc1CCN(C)C.
What is the InChIKey of (2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The InChIKey is BTXONDNFDMGCNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-10(2)8-13(15(20)21)18-14(19)9-11(3)12(16-18)6-7-17(4)5/h9-10,13H,6-8H2,1-5H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
(2S)-2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid has a molecular weight of 295.38 g/mol, XLogP of 1.33, 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]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 168984548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).