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

C15H25N3O3 — CID 168984621

IUPACmethyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CCN(C)C)ccc1=O
InChIInChI=1S/C15H25N3O3/c1-11(2)10-13(15(20)21-5)18-14(19)7-6-12(16-18)8-9-17(3)4/h6-7,11,13H,8-10H2,1-5H3/t13-/m0/s1
InChIKeyVROBTLITXNFZQC-ZDUSSCGKSA-N
MW295.38 g/mol
LogP1.11
Rot. Bonds7

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

methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate (PubChem CID 168984621) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
PubChem CID168984621
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Namemethyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CCN(C)C)ccc1=O
InChIInChI=1S/C15H25N3O3/c1-11(2)10-13(15(20)21-5)18-14(19)7-6-12(16-18)8-9-17(3)4/h6-7,11,13H,8-10H2,1-5H3/t13-/m0/s1
InChIKeyVROBTLITXNFZQC-ZDUSSCGKSA-N
XLogP1.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate (CID 168984621) is methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(CCN(C)C)ccc1=O.
What is the InChIKey of methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
The InChIKey is VROBTLITXNFZQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-11(2)10-13(15(20)21-5)18-14(19)7-6-12(16-18)8-9-17(3)4/h6-7,11,13H,8-10H2,1-5H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate has a molecular weight of 295.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 168984621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).