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

C22H23N5 — CID 91812123

IUPAC2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1ccc(CN2CC3CN(c4ccc(-c5ccccn5)nn4)CC3C2)cc1
InChIInChI=1S/C22H23N5/c1-2-6-17(7-3-1)12-26-13-18-15-27(16-19(18)14-26)22-10-9-21(24-25-22)20-8-4-5-11-23-20/h1-11,18-19H,12-16H2
InChIKeyVOGYHLIKGCYEQY-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.11
Rot. Bonds4

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

2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 91812123) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID91812123
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1ccc(CN2CC3CN(c4ccc(-c5ccccn5)nn4)CC3C2)cc1
InChIInChI=1S/C22H23N5/c1-2-6-17(7-3-1)12-26-13-18-15-27(16-19(18)14-26)22-10-9-21(24-25-22)20-8-4-5-11-23-20/h1-11,18-19H,12-16H2
InChIKeyVOGYHLIKGCYEQY-UHFFFAOYSA-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

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Related Compounds

(3aS,6aS)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126422429
(3aR,6aR)-2-benzyl-5-(6-pyridin-4-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126422430
(3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 46225140
2-[(6-chloro-3-pyridinyl)methyl]-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 57476785
[1-(6-pyridin-2-ylpyridazin-3-yl)piperidin-3-yl]methanamine
CID 116972449
(3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 56882860
3-(4-methylsulfonylpiperazin-1-yl)-6-pyridin-2-ylpyridazine
CID 25283779
2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932591
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
3-methyl-1-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 91812123) is 2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is c1ccc(CN2CC3CN(c4ccc(-c5ccccn5)nn4)CC3C2)cc1.
What is the InChIKey of 2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is VOGYHLIKGCYEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-2-6-17(7-3-1)12-26-13-18-15-27(16-19(18)14-26)22-10-9-21(24-25-22)20-8-4-5-11-23-20/h1-11,18-19H,12-16H2.
What are the key properties of 2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-benzyl-5-(6-pyridin-2-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 2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 91812123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).