(3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C22H23N5 — CID 126422430

IUPAC(3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1ccc(CN2C[C@@H]3CN(c4ccc(-c5ccncc5)nn4)C[C@H]3C2)cc1
InChIInChI=1S/C22H23N5/c1-2-4-17(5-3-1)12-26-13-19-15-27(16-20(19)14-26)22-7-6-21(24-25-22)18-8-10-23-11-9-18/h1-11,19-20H,12-16H2/t19-,20-/m1/s1
InChIKeyQGFRAOOKXWDGOU-WOJBJXKFSA-N
MW357.46 g/mol
LogP3.11
Rot. Bonds4

About (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126422430) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126422430
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name(3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1ccc(CN2C[C@@H]3CN(c4ccc(-c5ccncc5)nn4)C[C@H]3C2)cc1
InChIInChI=1S/C22H23N5/c1-2-4-17(5-3-1)12-26-13-19-15-27(16-20(19)14-26)22-7-6-21(24-25-22)18-8-10-23-11-9-18/h1-11,19-20H,12-16H2/t19-,20-/m1/s1
InChIKeyQGFRAOOKXWDGOU-WOJBJXKFSA-N
XLogP3.11
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126422430) is (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is c1ccc(CN2C[C@@H]3CN(c4ccc(-c5ccncc5)nn4)C[C@H]3C2)cc1.
What is the InChIKey of (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is QGFRAOOKXWDGOU-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H23N5/c1-2-4-17(5-3-1)12-26-13-19-15-27(16-20(19)14-26)22-7-6-21(24-25-22)18-8-10-23-11-9-18/h1-11,19-20H,12-16H2/t19-,20-/m1/s1.
What are the key properties of (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 357.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126422430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).