4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid

C16H24N4O2 — CID 154908368

IUPAC4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid
SMILESCc1c(CN2C[C@H]3CN(C)C[C@H]3C2)cc(C#N)n1C.O=CO
InChIInChI=1S/C15H22N4.CH2O2/c1-11-12(4-15(5-16)18(11)3)8-19-9-13-6-17(2)7-14(13)10-19;2-1-3/h4,13-14H,6-10H2,1-3H3;1H,(H,2,3)/t13-,14+;
InChIKeyBKGRWPJDBWGCGA-KAECKJJSSA-N
MW304.39 g/mol
LogP0.90
Rot. Bonds2

About 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid

4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid (PubChem CID 154908368) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid.

Molecular Properties

Compound Name4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid
PubChem CID154908368
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid
SMILESCc1c(CN2C[C@H]3CN(C)C[C@H]3C2)cc(C#N)n1C.O=CO
InChIInChI=1S/C15H22N4.CH2O2/c1-11-12(4-15(5-16)18(11)3)8-19-9-13-6-17(2)7-14(13)10-19;2-1-3/h4,13-14H,6-10H2,1-3H3;1H,(H,2,3)/t13-,14+;
InChIKeyBKGRWPJDBWGCGA-KAECKJJSSA-N
XLogP0.90
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-4-[[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 70754867
4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 70754857
4-[[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 172674207
4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 131934932
4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 56891630
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 95875946
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115696433
4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 97123528
4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 134699583
1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile
CID 139599699

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid?
The IUPAC name of 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid (CID 154908368) is 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid.
What is the SMILES notation for 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid?
The canonical SMILES for 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid is Cc1c(CN2C[C@H]3CN(C)C[C@H]3C2)cc(C#N)n1C.O=CO.
What is the InChIKey of 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid?
The InChIKey is BKGRWPJDBWGCGA-KAECKJJSSA-N. The full InChI is InChI=1S/C15H22N4.CH2O2/c1-11-12(4-15(5-16)18(11)3)8-19-9-13-6-17(2)7-14(13)10-19;2-1-3/h4,13-14H,6-10H2,1-3H3;1H,(H,2,3)/t13-,14+;.
What are the key properties of 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid?
4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid has a molecular weight of 304.39 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid is sourced from PubChem (CID 154908368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).