(2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C17H20N4O2 — CID 97458003

IUPAC(2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2N1C
InChIInChI=1S/C17H20N4O2/c1-19-16(22)14-7-13-9-21(10-15(13)20(14)2)17(23)12-5-3-4-11(6-12)8-18/h3-6,13-15H,7,9-10H2,1-2H3,(H,19,22)/t13-,14-,15+/m1/s1
InChIKeyCZZYJEHMDHYXGZ-KFWWJZLASA-N
MW312.37 g/mol
LogP0.45
Rot. Bonds2

About (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97458003) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97458003
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2N1C
InChIInChI=1S/C17H20N4O2/c1-19-16(22)14-7-13-9-21(10-15(13)20(14)2)17(23)12-5-3-4-11(6-12)8-18/h3-6,13-15H,7,9-10H2,1-2H3,(H,19,22)/t13-,14-,15+/m1/s1
InChIKeyCZZYJEHMDHYXGZ-KFWWJZLASA-N
XLogP0.45
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Related Compounds

(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
(2S,3aS,6aS)-N,1-dimethyl-5-(pyridine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377308
(2S,3aS,6aS)-N,1-dimethyl-5-(5-methylfuran-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377310
(2R,3aR,6aR)-N,1-dimethyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97362554
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
CID 133138224
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095
3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile
CID 121020949
3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
CID 90593298
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97458003) is (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-5-(3-cyanobenzoyl)-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(C(=O)c3cccc(C#N)c3)C[C@@H]2N1C.
What is the InChIKey of (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is CZZYJEHMDHYXGZ-KFWWJZLASA-N. The full InChI is InChI=1S/C17H20N4O2/c1-19-16(22)14-7-13-9-21(10-15(13)20(14)2)17(23)12-5-3-4-11(6-12)8-18/h3-6,13-15H,7,9-10H2,1-2H3,(H,19,22)/t13-,14-,15+/m1/s1.
What are the key properties of (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97458003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).