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

C16H25N3O3 — CID 168984601

IUPAC(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(=O)n([C@@H](CC(C)C)C(=O)O)nc1CCN1CCC1
InChIInChI=1S/C16H25N3O3/c1-11(2)9-14(16(21)22)19-15(20)10-12(3)13(17-19)5-8-18-6-4-7-18/h10-11,14H,4-9H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyKPEIBODYARMNMY-AWEZNQCLSA-N
MW307.39 g/mol
LogP1.47
Rot. Bonds7

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

(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (PubChem CID 168984601) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
PubChem CID168984601
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(=O)n([C@@H](CC(C)C)C(=O)O)nc1CCN1CCC1
InChIInChI=1S/C16H25N3O3/c1-11(2)9-14(16(21)22)19-15(20)10-12(3)13(17-19)5-8-18-6-4-7-18/h10-11,14H,4-9H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyKPEIBODYARMNMY-AWEZNQCLSA-N
XLogP1.47
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 175588053
2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-5-methyl-3-methylsulfanylhexanamide
CID 170026597
ethane;4-methyl-2-[4-methyl-2-oxo-5-(2-pyrrolidin-1-ylethyl)-1-pyridinyl]pentanoic acid
CID 156728432
lithium;2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate;hydroxide
CID 159653011
methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate
CID 170028443
(2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid
CID 168984500
(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 168984558
6-[2-(dimethylamino)ethyl]-5-methyl-2-[(2S)-4-methylpentan-2-yl]pyridazin-3-one
CID 175920204
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-4-methylpentanoic acid
CID 79884478
2-(3,4-dimethyl-6-oxopyridazin-1-yl)butanedioic acid
CID 77106170
2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid
CID 52983772
1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid
CID 83823040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (CID 168984601) is (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is Cc1cc(=O)n([C@@H](CC(C)C)C(=O)O)nc1CCN1CCC1.
What is the InChIKey of (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The InChIKey is KPEIBODYARMNMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(2)9-14(16(21)22)19-15(20)10-12(3)13(17-19)5-8-18-6-4-7-18/h10-11,14H,4-9H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 1.47, 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-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 168984601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).