2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile

C22H19N5O — CID 52917009

IUPAC2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CC2CN(c3cnc4ccccc4n3)CC2C1
InChIInChI=1S/C22H19N5O/c23-9-15-5-1-2-6-18(15)22(28)27-13-16-11-26(12-17(16)14-27)21-10-24-19-7-3-4-8-20(19)25-21/h1-8,10,16-17H,11-14H2
InChIKeyUVQBAHCYQSPWKC-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.71
Rot. Bonds2

About 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile

2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile (PubChem CID 52917009) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile
PubChem CID52917009
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CC2CN(c3cnc4ccccc4n3)CC2C1
InChIInChI=1S/C22H19N5O/c23-9-15-5-1-2-6-18(15)22(28)27-13-16-11-26(12-17(16)14-27)21-10-24-19-7-3-4-8-20(19)25-21/h1-8,10,16-17H,11-14H2
InChIKeyUVQBAHCYQSPWKC-UHFFFAOYSA-N
XLogP2.71
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile
CID 90250955
(2-phenylphenyl)-(7-quinoxalin-2-yl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
CID 89487886
[(3aS)-2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxynaphthalen-1-yl)methanone
CID 122691775
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline
CID 114042518
1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone
CID 70759013
[2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-quinoxalin-2-ylmethanone
CID 146080654
[2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-quinoxalin-2-ylmethanone
CID 126931957
morpholin-4-yl-(1-quinoxalin-2-ylazetidin-3-yl)methanone
CID 163353090
1-(1-quinoxalin-2-ylazetidin-3-yl)pyrazole-4-carbonitrile
CID 126900803
2-(2-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 134499580
(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
[(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
CID 122691768

Frequently Asked Questions

What is the IUPAC name of 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile?
The IUPAC name of 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile (CID 52917009) is 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile.
What is the SMILES notation for 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile?
The canonical SMILES for 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile is N#Cc1ccccc1C(=O)N1CC2CN(c3cnc4ccccc4n3)CC2C1.
What is the InChIKey of 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile?
The InChIKey is UVQBAHCYQSPWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c23-9-15-5-1-2-6-18(15)22(28)27-13-16-11-26(12-17(16)14-27)21-10-24-19-7-3-4-8-20(19)25-21/h1-8,10,16-17H,11-14H2.
What are the key properties of 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile?
2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile has a molecular weight of 369.43 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile is sourced from PubChem (CID 52917009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).