2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile

C13H16N4 — CID 174180954

IUPAC2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16N4/c1-9-10(4-14)2-3-16-13(9)17-7-11-5-15-6-12(11)8-17/h2-3,11-12,15H,5-8H2,1H3/t11-,12+
InChIKeyVDXUHTLVTWCJRD-TXEJJXNPSA-N
MW228.30 g/mol
LogP0.92
Rot. Bonds1

About 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile

2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile (PubChem CID 174180954) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile
PubChem CID174180954
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16N4/c1-9-10(4-14)2-3-16-13(9)17-7-11-5-15-6-12(11)8-17/h2-3,11-12,15H,5-8H2,1H3/t11-,12+
InChIKeyVDXUHTLVTWCJRD-TXEJJXNPSA-N
XLogP0.92
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile
CID 66212028
(3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042532
5-(3,6-dimethylpyrazin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210482
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
CID 103472456
(3aR,6aS)-5-[3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042570
2-(3-piperazin-1-ylazetidin-1-yl)pyridine-3-carbonitrile
CID 66195251
3-amino-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-4-carbonitrile
CID 82812744
2-amino-3-methylpyridine-4-carbonitrile
CID 119015865
2-chloro-3-methylpyridine-4-carbonitrile
CID 58188815
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 60915733
3-chloro-2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonitrile
CID 107057088
2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 163348772

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile (CID 174180954) is 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile is Cc1c(C#N)ccnc1N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile?
The InChIKey is VDXUHTLVTWCJRD-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H16N4/c1-9-10(4-14)2-3-16-13(9)17-7-11-5-15-6-12(11)8-17/h2-3,11-12,15H,5-8H2,1H3/t11-,12+.
What are the key properties of 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile?
2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 174180954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).