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

C14H24Cl3N3O — CID 155844063

IUPAC(4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride
SMILESCO[C@@H]1CCN[C@@H]2CN(Cc3cccnc3)C[C@@H]21.Cl.Cl.Cl
InChIInChI=1S/C14H21N3O.3ClH/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;3*1H/t12-,13+,14+;;;/m0.../s1
InChIKeyCKJHINZTQUNEFL-JNFDPCJISA-N
MW356.73 g/mol
LogP2.16
Rot. Bonds3

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

(4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride (PubChem CID 155844063) has the molecular formula C14H24Cl3N3O and a molecular weight of 356.73 g/mol. Its IUPAC name is (4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride.

Molecular Properties

Compound Name(4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride
PubChem CID155844063
Molecular FormulaC14H24Cl3N3O
Molecular Weight356.73 g/mol
Exact Mass355.10
IUPAC Name(4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride
SMILESCO[C@@H]1CCN[C@@H]2CN(Cc3cccnc3)C[C@@H]21.Cl.Cl.Cl
InChIInChI=1S/C14H21N3O.3ClH/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;3*1H/t12-,13+,14+;;;/m0.../s1
InChIKeyCKJHINZTQUNEFL-JNFDPCJISA-N
XLogP2.16
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124790865
(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,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride?
The IUPAC name of (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) is (4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride.
What is the SMILES notation for (4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride?
The canonical SMILES for (4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride is CO[C@@H]1CCN[C@@H]2CN(Cc3cccnc3)C[C@@H]21.Cl.Cl.Cl.
What is the InChIKey of (4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride?
The InChIKey is CKJHINZTQUNEFL-JNFDPCJISA-N. The full InChI is InChI=1S/C14H21N3O.3ClH/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;3*1H/t12-,13+,14+;;;/m0.../s1.
What are the key properties of (4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride?
(4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride has a molecular weight of 356.73 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;trihydrochloride is sourced from PubChem (CID 155844063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).