1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone

C22H28N4O — CID 161222245

IUPAC1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCc1ccc(N2C[C@H]3CN(C(=O)Cc4ccc(C(C)C)cc4)C[C@H]3C2)nn1
InChIInChI=1S/C22H28N4O/c1-15(2)18-7-5-17(6-8-18)10-22(27)26-13-19-11-25(12-20(19)14-26)21-9-4-16(3)23-24-21/h4-9,15,19-20H,10-14H2,1-3H3/t19-,20+
InChIKeyJEJGEBZVKYGURE-BGYRXZFFSA-N
MW364.49 g/mol
LogP3.05
Rot. Bonds4

About 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone

1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone (PubChem CID 161222245) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone
PubChem CID161222245
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCc1ccc(N2C[C@H]3CN(C(=O)Cc4ccc(C(C)C)cc4)C[C@H]3C2)nn1
InChIInChI=1S/C22H28N4O/c1-15(2)18-7-5-17(6-8-18)10-22(27)26-13-19-11-25(12-20(19)14-26)21-9-4-16(3)23-24-21/h4-9,15,19-20H,10-14H2,1-3H3/t19-,20+
InChIKeyJEJGEBZVKYGURE-BGYRXZFFSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4S)-4-(methylamino)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 158954964
N-[(3S,4R)-4-amino-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 157444837
N-[(3S)-3-methyl-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 159018139
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-(5-propan-2-yl-2-pyridinyl)ethanone
CID 157200827
N-[(3R,4R)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide
CID 157429869
N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide
CID 157429872
(2S,6R)-2,6-dimethyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 157444839
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 158497459
(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 157444836
6-[4-[(4-propan-2-ylphenyl)methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 133473201
N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 139547772
1-[2-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone
CID 155981769

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone (CID 161222245) is 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone is Cc1ccc(N2C[C@H]3CN(C(=O)Cc4ccc(C(C)C)cc4)C[C@H]3C2)nn1.
What is the InChIKey of 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone?
The InChIKey is JEJGEBZVKYGURE-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H28N4O/c1-15(2)18-7-5-17(6-8-18)10-22(27)26-13-19-11-25(12-20(19)14-26)21-9-4-16(3)23-24-21/h4-9,15,19-20H,10-14H2,1-3H3/t19-,20+.
What are the key properties of 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone?
1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone has a molecular weight of 364.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 161222245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).