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

C13H18N2O3 — CID 102682029

IUPAC2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CN2CC3CCCNC3C2)occ1O
InChIInChI=1S/C13H18N2O3/c16-12-4-10(18-8-13(12)17)6-15-5-9-2-1-3-14-11(9)7-15/h4,8-9,11,14,17H,1-3,5-7H2
InChIKeyMROLATYDCOOLPZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.53
Rot. Bonds2

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

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one (PubChem CID 102682029) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one
PubChem CID102682029
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CN2CC3CCCNC3C2)occ1O
InChIInChI=1S/C13H18N2O3/c16-12-4-10(18-8-13(12)17)6-15-5-9-2-1-3-14-11(9)7-15/h4,8-9,11,14,17H,1-3,5-7H2
InChIKeyMROLATYDCOOLPZ-UHFFFAOYSA-N
XLogP0.53
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-hydroxy-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyran-4-one
CID 78995679
(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol
CID 102678436
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol
CID 104881363
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol
CID 103887070
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
CID 11356376
6-[(3,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678320
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
6-[(3-methylfuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678662
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
CID 102682300

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one (CID 102682029) is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one is O=c1cc(CN2CC3CCCNC3C2)occ1O.
What is the InChIKey of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one?
The InChIKey is MROLATYDCOOLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-12-4-10(18-8-13(12)17)6-15-5-9-2-1-3-14-11(9)7-15/h4,8-9,11,14,17H,1-3,5-7H2.
What are the key properties of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one?
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one has a molecular weight of 250.30 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 102682029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).