(2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C17H22N4O — CID 124809689

IUPAC(2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3cccc(C#N)c3)C[C@H]2N1C
InChIInChI=1S/C17H22N4O/c1-19-17(22)15-7-14-10-21(11-16(14)20(15)2)9-13-5-3-4-12(6-13)8-18/h3-6,14-16H,7,9-11H2,1-2H3,(H,19,22)/t14-,15-,16+/m0/s1
InChIKeyLEDFYOOITWTRNF-HRCADAONSA-N
MW298.39 g/mol
LogP0.81
Rot. Bonds3

About (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 124809689) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID124809689
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3cccc(C#N)c3)C[C@H]2N1C
InChIInChI=1S/C17H22N4O/c1-19-17(22)15-7-14-10-21(11-16(14)20(15)2)9-13-5-3-4-12(6-13)8-18/h3-6,14-16H,7,9-11H2,1-2H3,(H,19,22)/t14-,15-,16+/m0/s1
InChIKeyLEDFYOOITWTRNF-HRCADAONSA-N
XLogP0.81
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Related Compounds

(2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458003
(2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840819
(2R,3aR,6aR)-1-acetyl-5-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458086
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97460252
3-[[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]benzonitrile
CID 97460125
3-(3-cyanophenyl)-N-methylpropanamide
CID 118907091
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 47018326
(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97413232
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 124809689) is (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@@H]1C[C@H]2CN(Cc3cccc(C#N)c3)C[C@H]2N1C.
What is the InChIKey of (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is LEDFYOOITWTRNF-HRCADAONSA-N. The full InChI is InChI=1S/C17H22N4O/c1-19-17(22)15-7-14-10-21(11-16(14)20(15)2)9-13-5-3-4-12(6-13)8-18/h3-6,14-16H,7,9-11H2,1-2H3,(H,19,22)/t14-,15-,16+/m0/s1.
What are the key properties of (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 124809689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).