[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone

C21H28N6O2 — CID 146080417

IUPAC[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone
SMILESCCOc1ccc(C(=O)N2CC3CN(c4ccc(C(C)(C)C)nn4)CC3C2)nn1
InChIInChI=1S/C21H28N6O2/c1-5-29-19-9-6-16(22-25-19)20(28)27-12-14-10-26(11-15(14)13-27)18-8-7-17(23-24-18)21(2,3)4/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyHMMNKNMTAZNXNH-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.17
Rot. Bonds4

About [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone

[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone (PubChem CID 146080417) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone.

Molecular Properties

Compound Name[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone
PubChem CID146080417
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone
SMILESCCOc1ccc(C(=O)N2CC3CN(c4ccc(C(C)(C)C)nn4)CC3C2)nn1
InChIInChI=1S/C21H28N6O2/c1-5-29-19-9-6-16(22-25-19)20(28)27-12-14-10-26(11-15(14)13-27)18-8-7-17(23-24-18)21(2,3)4/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyHMMNKNMTAZNXNH-UHFFFAOYSA-N
XLogP2.17
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone?
The IUPAC name of [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone (CID 146080417) is [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone.
What is the SMILES notation for [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone?
The canonical SMILES for [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone is CCOc1ccc(C(=O)N2CC3CN(c4ccc(C(C)(C)C)nn4)CC3C2)nn1.
What is the InChIKey of [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone?
The InChIKey is HMMNKNMTAZNXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-5-29-19-9-6-16(22-25-19)20(28)27-12-14-10-26(11-15(14)13-27)18-8-7-17(23-24-18)21(2,3)4/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone?
[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone has a molecular weight of 396.50 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethoxypyridazin-3-yl)methanone is sourced from PubChem (CID 146080417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).