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

C16H24N2O2 — CID 102678003

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1ccc(OC)c(CN2CCCC3CNCC32)c1
InChIInChI=1S/C16H24N2O2/c1-19-14-5-6-16(20-2)13(8-14)11-18-7-3-4-12-9-17-10-15(12)18/h5-6,8,12,15,17H,3-4,7,9-11H2,1-2H3
InChIKeyVNEISTNTTNSJOC-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.89
Rot. Bonds4

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

1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678003) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678003
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1ccc(OC)c(CN2CCCC3CNCC32)c1
InChIInChI=1S/C16H24N2O2/c1-19-14-5-6-16(20-2)13(8-14)11-18-7-3-4-12-9-17-10-15(12)18/h5-6,8,12,15,17H,3-4,7,9-11H2,1-2H3
InChIKeyVNEISTNTTNSJOC-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
CID 102681593
1-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62274395
5-[(2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210698
1-[(4-ethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678074
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
CID 102725578
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 65320691
2-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazine
CID 102879475
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol
CID 65320149
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678003) is 1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is COc1ccc(OC)c(CN2CCCC3CNCC32)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is VNEISTNTTNSJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-19-14-5-6-16(20-2)13(8-14)11-18-7-3-4-12-9-17-10-15(12)18/h5-6,8,12,15,17H,3-4,7,9-11H2,1-2H3.
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 276.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).