1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol

C16H24N2O — CID 102682067

IUPAC1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol
SMILESCC(O)(CN1CC2CCCNC2C1)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-16(19,14-7-3-2-4-8-14)12-18-10-13-6-5-9-17-15(13)11-18/h2-4,7-8,13,15,17,19H,5-6,9-12H2,1H3
InChIKeyQIEJRGWJBMLVOX-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.58
Rot. Bonds3

About 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol

1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol (PubChem CID 102682067) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol
PubChem CID102682067
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol
SMILESCC(O)(CN1CC2CCCNC2C1)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-16(19,14-7-3-2-4-8-14)12-18-10-13-6-5-9-17-15(13)11-18/h2-4,7-8,13,15,17,19H,5-6,9-12H2,1H3
InChIKeyQIEJRGWJBMLVOX-UHFFFAOYSA-N
XLogP1.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol?
The IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol (CID 102682067) is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol.
What is the SMILES notation for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol?
The canonical SMILES for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol is CC(O)(CN1CC2CCCNC2C1)c1ccccc1.
What is the InChIKey of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol?
The InChIKey is QIEJRGWJBMLVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-16(19,14-7-3-2-4-8-14)12-18-10-13-6-5-9-17-15(13)11-18/h2-4,7-8,13,15,17,19H,5-6,9-12H2,1H3.
What are the key properties of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol?
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol has a molecular weight of 260.38 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol is sourced from PubChem (CID 102682067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).