(3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C18H20N4O4 — CID 70780920

IUPAC(3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(=O)n(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccn3)C2)nc1C
InChIInChI=1S/C18H20N4O4/c1-11-7-16(23)22(20-12(11)2)10-17(24)21-8-13(14(9-21)18(25)26)15-5-3-4-6-19-15/h3-7,13-14H,8-10H2,1-2H3,(H,25,26)/t13-,14-/m1/s1
InChIKeyZUAJISFHJZPGNX-ZIAGYGMSSA-N
MW356.38 g/mol
LogP0.58
Rot. Bonds4

About (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 70780920) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID70780920
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(=O)n(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccn3)C2)nc1C
InChIInChI=1S/C18H20N4O4/c1-11-7-16(23)22(20-12(11)2)10-17(24)21-8-13(14(9-21)18(25)26)15-5-3-4-6-19-15/h3-7,13-14H,8-10H2,1-2H3,(H,25,26)/t13-,14-/m1/s1
InChIKeyZUAJISFHJZPGNX-ZIAGYGMSSA-N
XLogP0.58
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133123299
1-methyl-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 82395989
(3S,4R)-4-(2-methylphenyl)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70779290
(3R,4R)-4-pyridin-2-yl-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 133117712
(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70761952
5,6-dimethyl-2-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 72920662
(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112556
2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
CID 86283692
(3S,4S)-1-(2-methyl-2-morpholin-4-ylpropanoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 72880889
1-(3-methylazetidin-1-yl)-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone
CID 166256644
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70762017
(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112601

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 70780920) is (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is Cc1cc(=O)n(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccn3)C2)nc1C.
What is the InChIKey of (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZUAJISFHJZPGNX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11-7-16(23)22(20-12(11)2)10-17(24)21-8-13(14(9-21)18(25)26)15-5-3-4-6-19-15/h3-7,13-14H,8-10H2,1-2H3,(H,25,26)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70780920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).