1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H26N2O2 — CID 102678044

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1ccc(C(C)N2CCCC3CNCC32)cc1OC
InChIInChI=1S/C17H26N2O2/c1-12(13-6-7-16(20-2)17(9-13)21-3)19-8-4-5-14-10-18-11-15(14)19/h6-7,9,12,14-15,18H,4-5,8,10-11H2,1-3H3
InChIKeyXRISALXLHHAPCY-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.45
Rot. Bonds4

About 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678044) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678044
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1ccc(C(C)N2CCCC3CNCC32)cc1OC
InChIInChI=1S/C17H26N2O2/c1-12(13-6-7-16(20-2)17(9-13)21-3)19-8-4-5-14-10-18-11-15(14)19/h6-7,9,12,14-15,18H,4-5,8,10-11H2,1-3H3
InChIKeyXRISALXLHHAPCY-UHFFFAOYSA-N
XLogP2.45
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

1-[1-(3,4-dichlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678131
1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678205
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979644
1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 28798624
1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894
[1-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylpiperidin-2-yl]methanamine
CID 103440659
1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678191
1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678003
(4aS,7aS)-6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678911
6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678537
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677965
1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376854

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678044) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is COc1ccc(C(C)N2CCCC3CNCC32)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is XRISALXLHHAPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(13-6-7-16(20-2)17(9-13)21-3)19-8-4-5-14-10-18-11-15(14)19/h6-7,9,12,14-15,18H,4-5,8,10-11H2,1-3H3.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 290.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).