5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H24N2O2 — CID 66212747

IUPAC5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1ccc(OC)c(C(C)N2CC3CNCC3C2)c1
InChIInChI=1S/C16H24N2O2/c1-11(18-9-12-7-17-8-13(12)10-18)15-6-14(19-2)4-5-16(15)20-3/h4-6,11-13,17H,7-10H2,1-3H3
InChIKeyXFYURIPGUUANAB-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.92
Rot. Bonds4

About 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66212747) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66212747
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1ccc(OC)c(C(C)N2CC3CNCC3C2)c1
InChIInChI=1S/C16H24N2O2/c1-11(18-9-12-7-17-8-13(12)10-18)15-6-14(19-2)4-5-16(15)20-3/h4-6,11-13,17H,7-10H2,1-3H3
InChIKeyXFYURIPGUUANAB-UHFFFAOYSA-N
XLogP1.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-3,5-dimethylpiperazine
CID 63863139
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171274106
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286734
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554
3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115313891
1-[1-[1-(2,5-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 103975552
(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042199
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylpiperidin-4-amine
CID 81451585
(4aS,7aS)-6-[1-(2,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678758
5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211770
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
1-[(1S)-1-(2,5-dimethoxyphenyl)-4-methylpentyl]piperazine
CID 171309939

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66212747) is 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is COc1ccc(OC)c(C(C)N2CC3CNCC3C2)c1.
What is the InChIKey of 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XFYURIPGUUANAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(18-9-12-7-17-8-13(12)10-18)15-6-14(19-2)4-5-16(15)20-3/h4-6,11-13,17H,7-10H2,1-3H3.
What are the key properties of 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 276.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66212747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).