(4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C16H22N2O — CID 102682874

IUPAC(4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc2c(c1)OCC2CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H22N2O/c1-2-6-16-14(5-1)13(11-19-16)9-18-8-12-4-3-7-17-15(12)10-18/h1-2,5-6,12-13,15,17H,3-4,7-11H2/t12-,13?,15+/m0/s1
InChIKeyVOZKCHRRKQJRJG-RMTCENKZSA-N
MW258.36 g/mol
LogP1.85
Rot. Bonds2

About (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682874) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682874
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc2c(c1)OCC2CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H22N2O/c1-2-6-16-14(5-1)13(11-19-16)9-18-8-12-4-3-7-17-15(12)10-18/h1-2,5-6,12-13,15,17H,3-4,7-11H2/t12-,13?,15+/m0/s1
InChIKeyVOZKCHRRKQJRJG-RMTCENKZSA-N
XLogP1.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

3-tert-butyl-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepane
CID 79220372
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidin-3-amine
CID 79230283
(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
CID 79230205
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
6-(cyclopropylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678700
1-(3,4-dihydro-2H-chromen-4-yl)-3-pyrrolidin-2-ylpiperidine
CID 60978283
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-3-carbaldehyde
CID 79230311
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1,3-benzoxazole
CID 102682244
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 102682855

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682874) is (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is c1ccc2c(c1)OCC2CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is VOZKCHRRKQJRJG-RMTCENKZSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-6-16-14(5-1)13(11-19-16)9-18-8-12-4-3-7-17-15(12)10-18/h1-2,5-6,12-13,15,17H,3-4,7-11H2/t12-,13?,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 258.36 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).