(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H21N3O — CID 124790865

IUPAC(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCO[C@@H]1CCN[C@H]2CN(Cc3cccnc3)C[C@H]21
InChIInChI=1S/C14H21N3O/c1-18-14-4-6-16-13-10-17(9-12(13)14)8-11-3-2-5-15-7-11/h2-3,5,7,12-14,16H,4,6,8-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyNSDQBABHRMJASY-HZSPNIEDSA-N
MW247.34 g/mol
LogP0.89
Rot. Bonds3

About (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 124790865) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID124790865
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCO[C@@H]1CCN[C@H]2CN(Cc3cccnc3)C[C@H]21
InChIInChI=1S/C14H21N3O/c1-18-14-4-6-16-13-10-17(9-12(13)14)8-11-3-2-5-15-7-11/h2-3,5,7,12-14,16H,4,6,8-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyNSDQBABHRMJASY-HZSPNIEDSA-N
XLogP0.89
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride
CID 155844063
(4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788645
(4S,4aS,7aS)-4-methoxy-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421684
(4R,4aR,7aR)-1-(furan-2-ylmethyl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124790645
(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788487
4-[[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97421686
1-[(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-ethoxyethanone
CID 133141405
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171694461
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841513
[(4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 98895190
N,N-dimethyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 56895117

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 124790865) is (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CO[C@@H]1CCN[C@H]2CN(Cc3cccnc3)C[C@H]21.
What is the InChIKey of (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is NSDQBABHRMJASY-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H21N3O/c1-18-14-4-6-16-13-10-17(9-12(13)14)8-11-3-2-5-15-7-11/h2-3,5,7,12-14,16H,4,6,8-10H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 247.34 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 124790865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).