4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide

C15H21N3O — CID 177042401

IUPAC4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C[C@H]3CN(C)C[C@H]3C2)cc1
InChIInChI=1S/C15H21N3O/c1-16-15(19)11-3-5-14(6-4-11)18-9-12-7-17(2)8-13(12)10-18/h3-6,12-13H,7-10H2,1-2H3,(H,16,19)/t12-,13+
InChIKeyAFYITCDLNNKDJR-BETUJISGSA-N
MW259.35 g/mol
LogP1.04
Rot. Bonds2

About 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide

4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide (PubChem CID 177042401) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide
PubChem CID177042401
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C[C@H]3CN(C)C[C@H]3C2)cc1
InChIInChI=1S/C15H21N3O/c1-16-15(19)11-3-5-14(6-4-11)18-9-12-7-17(2)8-13(12)10-18/h3-6,12-13H,7-10H2,1-2H3,(H,16,19)/t12-,13+
InChIKeyAFYITCDLNNKDJR-BETUJISGSA-N
XLogP1.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 59145502
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CID 176748270
4-(4-tert-butylphenyl)-N,2,6-trimethylpiperazine-1-carboxamide
CID 129258257
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylbenzamide
CID 98272705
N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide
CID 58579580
methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693266
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
4-hydrazinyl-N-methylbenzamide
CID 20649402
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123888539
1-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793805
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
N-methylbenzamide
CID 11954

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]-N-methylbenzamide?
The IUPAC name of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide (CID 177042401) is 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2C[C@H]3CN(C)C[C@H]3C2)cc1.
What is the InChIKey of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide?
The InChIKey is AFYITCDLNNKDJR-BETUJISGSA-N. The full InChI is InChI=1S/C15H21N3O/c1-16-15(19)11-3-5-14(6-4-11)18-9-12-7-17(2)8-13(12)10-18/h3-6,12-13H,7-10H2,1-2H3,(H,16,19)/t12-,13+.
What are the key properties of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide?
4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylbenzamide has a molecular weight of 259.35 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]-N-methylbenzamide is sourced from PubChem (CID 177042401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).