(3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C22H23N5 — CID 46225138

IUPAC(3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1ccc(-c2ccc(N3C[C@H]4CN(Cc5ccccn5)C[C@H]4C3)nn2)cc1
InChIInChI=1S/C22H23N5/c1-2-6-17(7-3-1)21-9-10-22(25-24-21)27-14-18-12-26(13-19(18)15-27)16-20-8-4-5-11-23-20/h1-11,18-19H,12-16H2/t18-,19+
InChIKeyLZVUOULKJVYQGO-KDURUIRLSA-N
MW357.46 g/mol
LogP3.11
Rot. Bonds4

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

(3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 46225138) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID46225138
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name(3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1ccc(-c2ccc(N3C[C@H]4CN(Cc5ccccn5)C[C@H]4C3)nn2)cc1
InChIInChI=1S/C22H23N5/c1-2-6-17(7-3-1)21-9-10-22(25-24-21)27-14-18-12-26(13-19(18)15-27)16-20-8-4-5-11-23-20/h1-11,18-19H,12-16H2/t18-,19+
InChIKeyLZVUOULKJVYQGO-KDURUIRLSA-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,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-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,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 46225138) is (3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is c1ccc(-c2ccc(N3C[C@H]4CN(Cc5ccccn5)C[C@H]4C3)nn2)cc1.
What is the InChIKey of (3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is LZVUOULKJVYQGO-KDURUIRLSA-N. The full InChI is InChI=1S/C22H23N5/c1-2-6-17(7-3-1)21-9-10-22(25-24-21)27-14-18-12-26(13-19(18)15-27)16-20-8-4-5-11-23-20/h1-11,18-19H,12-16H2/t18-,19+.
What are the key properties of (3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-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,6aS)-5-(6-phenylpyridazin-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 46225138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).