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

C22H19N5O — CID 90250955

IUPAC2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CC2CN(c3ncc4ccccc4n3)CC2C1
InChIInChI=1S/C22H19N5O/c23-9-15-5-1-3-7-19(15)21(28)26-11-17-13-27(14-18(17)12-26)22-24-10-16-6-2-4-8-20(16)25-22/h1-8,10,17-18H,11-14H2
InChIKeyJXFLGJYDUPZBRQ-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.71
Rot. Bonds2

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

2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile (PubChem CID 90250955) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile
PubChem CID90250955
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CC2CN(c3ncc4ccccc4n3)CC2C1
InChIInChI=1S/C22H19N5O/c23-9-15-5-1-3-7-19(15)21(28)26-11-17-13-27(14-18(17)12-26)22-24-10-16-6-2-4-8-20(16)25-22/h1-8,10,17-18H,11-14H2
InChIKeyJXFLGJYDUPZBRQ-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-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile
CID 52917009
2-[1-(2-methylbenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249084
2-(3,5-dimethylpiperazin-1-yl)quinazoline
CID 22636321
2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10269857
[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone
CID 67116626
2-(2-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 134499580
[(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
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 97422892
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 52917242
pyridin-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 131646904
[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97377099

Frequently Asked Questions

What is the IUPAC name of 2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile?
The IUPAC name of 2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile (CID 90250955) is 2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile.
What is the SMILES notation for 2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile?
The canonical SMILES for 2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile is N#Cc1ccccc1C(=O)N1CC2CN(c3ncc4ccccc4n3)CC2C1.
What is the InChIKey of 2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile?
The InChIKey is JXFLGJYDUPZBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c23-9-15-5-1-3-7-19(15)21(28)26-11-17-13-27(14-18(17)12-26)22-24-10-16-6-2-4-8-20(16)25-22/h1-8,10,17-18H,11-14H2.
What are the key properties of 2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile?
2-(2-quinazolin-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-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile is sourced from PubChem (CID 90250955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).