methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate

C16H27N3O3 — CID 168984561

IUPACmethyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CCN(C)C)cc(C)c1=O
InChIInChI=1S/C16H27N3O3/c1-11(2)9-14(16(21)22-6)19-15(20)12(3)10-13(17-19)7-8-18(4)5/h10-11,14H,7-9H2,1-6H3/t14-/m0/s1
InChIKeyNNFVGZOUMKVUKL-AWEZNQCLSA-N
MW309.41 g/mol
LogP1.42
Rot. Bonds7

About methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate

methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate (PubChem CID 168984561) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate
PubChem CID168984561
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Namemethyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CCN(C)C)cc(C)c1=O
InChIInChI=1S/C16H27N3O3/c1-11(2)9-14(16(21)22-6)19-15(20)12(3)10-13(17-19)7-8-18(4)5/h10-11,14H,7-9H2,1-6H3/t14-/m0/s1
InChIKeyNNFVGZOUMKVUKL-AWEZNQCLSA-N
XLogP1.42
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.42
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]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate (CID 168984561) is methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(CCN(C)C)cc(C)c1=O.
What is the InChIKey of methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate?
The InChIKey is NNFVGZOUMKVUKL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11(2)9-14(16(21)22-6)19-15(20)12(3)10-13(17-19)7-8-18(4)5/h10-11,14H,7-9H2,1-6H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate?
methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate has a molecular weight of 309.41 g/mol, XLogP of 1.42, 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]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 168984561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).