6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile

C18H16N4O — CID 124784298

IUPAC6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H]3CN(c4ccccc4)C(=O)[C@@H]3C2)nc1
InChIInChI=1S/C18H16N4O/c19-8-13-6-7-17(20-9-13)21-10-14-11-22(18(23)16(14)12-21)15-4-2-1-3-5-15/h1-7,9,14,16H,10-12H2/t14-,16-/m1/s1
InChIKeyDBUZDQHXWRHXIN-GDBMZVCRSA-N
MW304.35 g/mol
LogP2.05
Rot. Bonds2

About 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile

6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (PubChem CID 124784298) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
PubChem CID124784298
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H]3CN(c4ccccc4)C(=O)[C@@H]3C2)nc1
InChIInChI=1S/C18H16N4O/c19-8-13-6-7-17(20-9-13)21-10-14-11-22(18(23)16(14)12-21)15-4-2-1-3-5-15/h1-7,9,14,16H,10-12H2/t14-,16-/m1/s1
InChIKeyDBUZDQHXWRHXIN-GDBMZVCRSA-N
XLogP2.05
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
CID 163351951
6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146074963
3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
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2-[1-(5-cyano-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681902
6-[5-(3-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 163348113
5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155829635
6-(2-methyl-1-oxo-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl)pyridine-3-carbonitrile
CID 131639669
6-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carbonitrile
CID 71813200
6-(4-benzoylpiperidin-1-yl)pyridine-3-carbonitrile
CID 26035276
6-[(3R)-3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95722474
6-[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 56908017
6-[5-(3,3-difluorocyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146080045

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (CID 124784298) is 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C[C@@H]3CN(c4ccccc4)C(=O)[C@@H]3C2)nc1.
What is the InChIKey of 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The InChIKey is DBUZDQHXWRHXIN-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H16N4O/c19-8-13-6-7-17(20-9-13)21-10-14-11-22(18(23)16(14)12-21)15-4-2-1-3-5-15/h1-7,9,14,16H,10-12H2/t14-,16-/m1/s1.
What are the key properties of 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 124784298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).