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

C14H16N4 — CID 114042518

IUPAC2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline
SMILESc1ccc2nc(N3C[C@H]4CNC[C@H]4C3)cnc2c1
InChIInChI=1S/C14H16N4/c1-2-4-13-12(3-1)16-7-14(17-13)18-8-10-5-15-6-11(10)9-18/h1-4,7,10-11,15H,5-6,8-9H2/t10-,11+
InChIKeyCEUULMSQPBMHEI-PHIMTYICSA-N
MW240.31 g/mol
LogP1.29
Rot. Bonds1

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

2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline (PubChem CID 114042518) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline.

Molecular Properties

Compound Name2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline
PubChem CID114042518
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline
SMILESc1ccc2nc(N3C[C@H]4CNC[C@H]4C3)cnc2c1
InChIInChI=1S/C14H16N4/c1-2-4-13-12(3-1)16-7-14(17-13)18-8-10-5-15-6-11(10)9-18/h1-4,7,10-11,15H,5-6,8-9H2/t10-,11+
InChIKeyCEUULMSQPBMHEI-PHIMTYICSA-N
XLogP1.29
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline?
The IUPAC name of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline (CID 114042518) is 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline.
What is the SMILES notation for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline?
The canonical SMILES for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline is c1ccc2nc(N3C[C@H]4CNC[C@H]4C3)cnc2c1.
What is the InChIKey of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline?
The InChIKey is CEUULMSQPBMHEI-PHIMTYICSA-N. The full InChI is InChI=1S/C14H16N4/c1-2-4-13-12(3-1)16-7-14(17-13)18-8-10-5-15-6-11(10)9-18/h1-4,7,10-11,15H,5-6,8-9H2/t10-,11+.
What are the key properties of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline?
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline has a molecular weight of 240.31 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline is sourced from PubChem (CID 114042518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).