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

C13H26N2O — CID 102681942

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CN1CCCC2CNCC21
InChIInChI=1S/C13H26N2O/c1-3-13(16,4-2)10-15-7-5-6-11-8-14-9-12(11)15/h11-12,14,16H,3-10H2,1-2H3
InChIKeyPPCAHEDJRWLPFL-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.22
Rot. Bonds4

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

3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol (PubChem CID 102681942) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol
PubChem CID102681942
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CN1CCCC2CNCC21
InChIInChI=1S/C13H26N2O/c1-3-13(16,4-2)10-15-7-5-6-11-8-14-9-12(11)15/h11-12,14,16H,3-10H2,1-2H3
InChIKeyPPCAHEDJRWLPFL-UHFFFAOYSA-N
XLogP1.22
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol with MolForge

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Related Compounds

1-(2,2,2-trifluoroethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681427
(3aR,6aR)-1-(2,2-dimethylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 131141034
1-(2-ethylbutyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677947
1-(2-methoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681300
1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681346
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N'-acetylacetohydrazide
CID 102681798
(7aR)-1-prop-1-en-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 153393083
1-(2-propan-2-yloxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681888
3-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]pentan-3-ol
CID 114496641
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol
CID 55055374
1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681509

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol (CID 102681942) is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol is CCC(O)(CC)CN1CCCC2CNCC21.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol?
The InChIKey is PPCAHEDJRWLPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-3-13(16,4-2)10-15-7-5-6-11-8-14-9-12(11)15/h11-12,14,16H,3-10H2,1-2H3.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol?
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol has a molecular weight of 226.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol is sourced from PubChem (CID 102681942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).