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

C16H22N2O — CID 102678269

IUPAC6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc2c(cc1CN1CC3CCCNC3C1)CCO2
InChIInChI=1S/C16H22N2O/c1-2-14-10-18(11-15(14)17-6-1)9-12-3-4-16-13(8-12)5-7-19-16/h3-4,8,14-15,17H,1-2,5-7,9-11H2
InChIKeyPLMUBDGLIVIKHX-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.81
Rot. Bonds2

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

6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678269) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678269
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc2c(cc1CN1CC3CCCNC3C1)CCO2
InChIInChI=1S/C16H22N2O/c1-2-14-10-18(11-15(14)17-6-1)9-12-3-4-16-13(8-12)5-7-19-16/h3-4,8,14-15,17H,1-2,5-7,9-11H2
InChIKeyPLMUBDGLIVIKHX-UHFFFAOYSA-N
XLogP1.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678451
6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682499
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
(4aS,7aS)-6-(1H-pyrrol-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887091
1-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 63256117
6-[(3,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678320
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
CID 102682300
6-[[3-(difluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678348
(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113451676

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678269) is 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is c1cc2c(cc1CN1CC3CCCNC3C1)CCO2.
What is the InChIKey of 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is PLMUBDGLIVIKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-14-10-18(11-15(14)17-6-1)9-12-3-4-16-13(8-12)5-7-19-16/h3-4,8,14-15,17H,1-2,5-7,9-11H2.
What are the key properties of 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 258.37 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).