5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile

C14H16N4O2 — CID 97076194

IUPAC5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C14H16N4O2/c15-6-9-5-11(16-7-9)14(20)18-8-13(19)17-10-3-1-2-4-12(10)18/h5,7,10,12,16H,1-4,8H2,(H,17,19)/t10-,12+/m1/s1
InChIKeyZTCLCWALBDNADT-PWSUYJOCSA-N
MW272.31 g/mol
LogP0.77
Rot. Bonds1

About 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 97076194) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID97076194
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C14H16N4O2/c15-6-9-5-11(16-7-9)14(20)18-8-13(19)17-10-3-1-2-4-12(10)18/h5,7,10,12,16H,1-4,8H2,(H,17,19)/t10-,12+/m1/s1
InChIKeyZTCLCWALBDNADT-PWSUYJOCSA-N
XLogP0.77
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile (CID 97076194) is 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)c1.
What is the InChIKey of 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is ZTCLCWALBDNADT-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-6-9-5-11(16-7-9)14(20)18-8-13(19)17-10-3-1-2-4-12(10)18/h5,7,10,12,16H,1-4,8H2,(H,17,19)/t10-,12+/m1/s1.
What are the key properties of 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 272.31 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 97076194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).