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

C16H22N2O3 — CID 120658666

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C16H22N2O3/c1-20-14-3-4-15(21-2)11(5-14)6-16(19)18-9-12-7-17-8-13(12)10-18/h3-5,12-13,17H,6-10H2,1-2H3/t12-,13+
InChIKeyZISRJHWLLZIIML-BETUJISGSA-N
MW290.36 g/mol
LogP0.92
Rot. Bonds4

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

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone (PubChem CID 120658666) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone
PubChem CID120658666
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C16H22N2O3/c1-20-14-3-4-15(21-2)11(5-14)6-16(19)18-9-12-7-17-8-13(12)10-18/h3-5,12-13,17H,6-10H2,1-2H3/t12-,13+
InChIKeyZISRJHWLLZIIML-BETUJISGSA-N
XLogP0.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
2-(2,5-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578268
2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-dimethoxyphenyl)ethanone;hydrochloride
CID 119636908
methyl 4-[2-(2,5-dimethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 110803371
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 110800516
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824
2-(2,5-dimethoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 78869004
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone
CID 120659181

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone (CID 120658666) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone is COc1ccc(OC)c(CC(=O)N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is ZISRJHWLLZIIML-BETUJISGSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-14-3-4-15(21-2)11(5-14)6-16(19)18-9-12-7-17-8-13(12)10-18/h3-5,12-13,17H,6-10H2,1-2H3/t12-,13+.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 290.36 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 120658666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).