5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile

C21H21N3O — CID 5169124

IUPAC5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
SMILESCc1ccc(C)c(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)c1
InChIInChI=1S/C21H21N3O/c1-14-5-6-15(2)17(10-14)13-24-20-11-16(12-22)7-8-18(20)23-9-3-4-19(23)21(24)25/h5-8,10-11,19H,3-4,9,13H2,1-2H3
InChIKeyDUXLYNDCONOMPI-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.69
Rot. Bonds2

About 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile

5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile (PubChem CID 5169124) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
PubChem CID5169124
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
SMILESCc1ccc(C)c(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)c1
InChIInChI=1S/C21H21N3O/c1-14-5-6-15(2)17(10-14)13-24-20-11-16(12-22)7-8-18(20)23-9-3-4-19(23)21(24)25/h5-8,10-11,19H,3-4,9,13H2,1-2H3
InChIKeyDUXLYNDCONOMPI-UHFFFAOYSA-N
XLogP3.69
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-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-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile (CID 5169124) is 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile is Cc1ccc(C)c(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The InChIKey is DUXLYNDCONOMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-14-5-6-15(2)17(10-14)13-24-20-11-16(12-22)7-8-18(20)23-9-3-4-19(23)21(24)25/h5-8,10-11,19H,3-4,9,13H2,1-2H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile is sourced from PubChem (CID 5169124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).