methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate

C18H29N3O3 — CID 170028443

IUPACmethyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate
SMILESCOC(=O)C(CC(C)C)n1nc(CCN2CCCC2)cc(C)c1=O
InChIInChI=1S/C18H29N3O3/c1-13(2)11-16(18(23)24-4)21-17(22)14(3)12-15(19-21)7-10-20-8-5-6-9-20/h12-13,16H,5-11H2,1-4H3
InChIKeyZZYNUVZNHCOLGK-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.95
Rot. Bonds7

About methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate

methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate (PubChem CID 170028443) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate
PubChem CID170028443
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate
SMILESCOC(=O)C(CC(C)C)n1nc(CCN2CCCC2)cc(C)c1=O
InChIInChI=1S/C18H29N3O3/c1-13(2)11-16(18(23)24-4)21-17(22)14(3)12-15(19-21)7-10-20-8-5-6-9-20/h12-13,16H,5-11H2,1-4H3
InChIKeyZZYNUVZNHCOLGK-UHFFFAOYSA-N
XLogP1.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate with MolForge

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Related Compounds

(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-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanamide
CID 175920209
(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-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 168984601
ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
CID 168984618
methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
CID 168984621
(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
ethane;4-methyl-2-[4-methyl-2-oxo-5-(2-pyrrolidin-1-ylethyl)-1-pyridinyl]pentanoic acid
CID 156728432
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
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
1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxylic acid
CID 115093232
methyl 2-[4-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate
CID 175588064

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate?
The IUPAC name of methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate (CID 170028443) is methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate is COC(=O)C(CC(C)C)n1nc(CCN2CCCC2)cc(C)c1=O.
What is the InChIKey of methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate?
The InChIKey is ZZYNUVZNHCOLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13(2)11-16(18(23)24-4)21-17(22)14(3)12-15(19-21)7-10-20-8-5-6-9-20/h12-13,16H,5-11H2,1-4H3.
What are the key properties of methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate?
methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate has a molecular weight of 335.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate is sourced from PubChem (CID 170028443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).