(2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid

C17H27N3O3 — CID 168984500

IUPAC(2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid
SMILESCc1cc(CCN2CC(C)C2)nn([C@@H](CC(C)C)C(=O)O)c1=O
InChIInChI=1S/C17H27N3O3/c1-11(2)7-15(17(22)23)20-16(21)13(4)8-14(18-20)5-6-19-9-12(3)10-19/h8,11-12,15H,5-7,9-10H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyDIPHJXLUBLTRIT-HNNXBMFYSA-N
MW321.42 g/mol
LogP1.72
Rot. Bonds7

About (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid

(2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid (PubChem CID 168984500) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid
PubChem CID168984500
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid
SMILESCc1cc(CCN2CC(C)C2)nn([C@@H](CC(C)C)C(=O)O)c1=O
InChIInChI=1S/C17H27N3O3/c1-11(2)7-15(17(22)23)20-16(21)13(4)8-14(18-20)5-6-19-9-12(3)10-19/h8,11-12,15H,5-7,9-10H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyDIPHJXLUBLTRIT-HNNXBMFYSA-N
XLogP1.72
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 168984558
(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanamide
CID 175920209
methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate
CID 170028443
(3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid
CID 170025788
(3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
CID 168984521
(3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid
CID 170027918
(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 168984601
ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 175588065
2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoic acid
CID 175440322
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid
CID 175920223
ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]pentanoate
CID 146183465
ethyl (3S,7S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-7-[3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoate
CID 170028013

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid (CID 168984500) is (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid is Cc1cc(CCN2CC(C)C2)nn([C@@H](CC(C)C)C(=O)O)c1=O.
What is the InChIKey of (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid?
The InChIKey is DIPHJXLUBLTRIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)7-15(17(22)23)20-16(21)13(4)8-14(18-20)5-6-19-9-12(3)10-19/h8,11-12,15H,5-7,9-10H2,1-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid?
(2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid is sourced from PubChem (CID 168984500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).