(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C15H20N4O4 — CID 72905520

IUPAC(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3ccc(=O)n(C)n3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H20N4O4/c1-17-6-5-10-7-19(9-15(10,8-17)14(22)23)13(21)11-3-4-12(20)18(2)16-11/h3-4,10H,5-9H2,1-2H3,(H,22,23)/t10-,15-/m0/s1
InChIKeyOUIFJYVGLKVABR-BONVTDFDSA-N
MW320.35 g/mol
LogP-0.74
Rot. Bonds2

About (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72905520) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72905520
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3ccc(=O)n(C)n3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H20N4O4/c1-17-6-5-10-7-19(9-15(10,8-17)14(22)23)13(21)11-3-4-12(20)18(2)16-11/h3-4,10H,5-9H2,1-2H3,(H,22,23)/t10-,15-/m0/s1
InChIKeyOUIFJYVGLKVABR-BONVTDFDSA-N
XLogP-0.74
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

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Related Compounds

6-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidine-1-carbonyl]-2-methylpyridazin-3-one
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6-(4-hydroxypiperidine-1-carbonyl)-2-methylpyridazin-3-one
CID 43391811
(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907958
6-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyridazin-3-one
CID 122269312
(3aR,7aS)-5-methyl-2-(1-phenylcyclopentanecarbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133132633
(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907773
(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70783030
5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 156603796
6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-methylpyridazin-3-one
CID 80707142
6-(4,4-difluoropiperidine-1-carbonyl)-2-methylpyridazin-3-one
CID 121184558
2-methyl-6-(3-pyridin-4-yloxypiperidine-1-carbonyl)pyridazin-3-one
CID 121017957
(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70749812

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72905520) is (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)c3ccc(=O)n(C)n3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is OUIFJYVGLKVABR-BONVTDFDSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-17-6-5-10-7-19(9-15(10,8-17)14(22)23)13(21)11-3-4-12(20)18(2)16-11/h3-4,10H,5-9H2,1-2H3,(H,22,23)/t10-,15-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of -0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72905520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).