[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone

C18H22N4O — CID 120659674

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3CNC[C@H]3C2)c(C)n1-c1ccccn1
InChIInChI=1S/C18H22N4O/c1-12-7-16(13(2)22(12)17-5-3-4-6-20-17)18(23)21-10-14-8-19-9-15(14)11-21/h3-7,14-15,19H,8-11H2,1-2H3/t14-,15+
InChIKeyUOMUQDJPRZFNSO-GASCZTMLSA-N
MW310.40 g/mol
LogP1.78
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone (PubChem CID 120659674) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
PubChem CID120659674
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3CNC[C@H]3C2)c(C)n1-c1ccccn1
InChIInChI=1S/C18H22N4O/c1-12-7-16(13(2)22(12)17-5-3-4-6-20-17)18(23)21-10-14-8-19-9-15(14)11-21/h3-7,14-15,19H,8-11H2,1-2H3/t14-,15+
InChIKeyUOMUQDJPRZFNSO-GASCZTMLSA-N
XLogP1.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone (CID 120659674) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2C[C@H]3CNC[C@H]3C2)c(C)n1-c1ccccn1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone?
The InChIKey is UOMUQDJPRZFNSO-GASCZTMLSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12-7-16(13(2)22(12)17-5-3-4-6-20-17)18(23)21-10-14-8-19-9-15(14)11-21/h3-7,14-15,19H,8-11H2,1-2H3/t14-,15+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone has a molecular weight of 310.40 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone is sourced from PubChem (CID 120659674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).