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

C22H23N5 — CID 126422429

IUPAC(3aS,6aS)-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-/m0/s1
InChIKeyQGFRAOOKXWDGOU-PMACEKPBSA-N
MW357.46 g/mol
LogP3.11
Rot. Bonds4

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

(3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126422429) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126422429
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name(3aS,6aS)-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-/m0/s1
InChIKeyQGFRAOOKXWDGOU-PMACEKPBSA-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 (3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126422429) is (3aS,6aS)-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 (3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-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 (3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is QGFRAOOKXWDGOU-PMACEKPBSA-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-/m0/s1.
What are the key properties of (3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aS)-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 (3aS,6aS)-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 126422429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).