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

C18H22N4O — CID 97452887

IUPAC[(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@H]2C1
InChIInChI=1S/C18H22N4O/c1-20-7-3-5-17(20)18(23)22-12-15-10-21(11-16(15)13-22)9-14-4-2-6-19-8-14/h2-8,15-16H,9-13H2,1H3/t15-,16+
InChIKeyIREKIAADUPIYNG-IYBDPMFKSA-N
MW310.40 g/mol
LogP1.62
Rot. Bonds3

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

[(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97452887) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97452887
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name[(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@H]2C1
InChIInChI=1S/C18H22N4O/c1-20-7-3-5-17(20)18(23)22-12-15-10-21(11-16(15)13-22)9-14-4-2-6-19-8-14/h2-8,15-16H,9-13H2,1H3/t15-,16+
InChIKeyIREKIAADUPIYNG-IYBDPMFKSA-N
XLogP1.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone (CID 97452887) is [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is IREKIAADUPIYNG-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H22N4O/c1-20-7-3-5-17(20)18(23)22-12-15-10-21(11-16(15)13-22)9-14-4-2-6-19-8-14/h2-8,15-16H,9-13H2,1H3/t15-,16+.
What are the key properties of [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone?
[(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 310.40 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97452887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).