(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine

C13H19N3 — CID 125118012

IUPAC(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
SMILESc1cc(CN2CC[C@@H]3CNC[C@@H]3C2)ccn1
InChIInChI=1S/C13H19N3/c1-4-14-5-2-11(1)9-16-6-3-12-7-15-8-13(12)10-16/h1-2,4-5,12-13,15H,3,6-10H2/t12-,13-/m1/s1
InChIKeyQMCFUFAIXOWHOA-CHWSQXEVSA-N
MW217.32 g/mol
LogP1.12
Rot. Bonds2

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

(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine (PubChem CID 125118012) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is (3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
PubChem CID125118012
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
SMILESc1cc(CN2CC[C@@H]3CNC[C@@H]3C2)ccn1
InChIInChI=1S/C13H19N3/c1-4-14-5-2-11(1)9-16-6-3-12-7-15-8-13(12)10-16/h1-2,4-5,12-13,15H,3,6-10H2/t12-,13-/m1/s1
InChIKeyQMCFUFAIXOWHOA-CHWSQXEVSA-N
XLogP1.12
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
CID 39225703
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
4-[(3-fluoropiperidin-1-yl)methyl]pyridine
CID 171701781
4-[[4-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63387556
4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110258581
4-[(3-methylpiperidin-1-yl)methyl]pyridine
CID 121401070
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 98819570
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
4,4-dimethyl-5-(pyridin-4-ylmethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243738
(3R,4R)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
CID 143992061
(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042242

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine?
The IUPAC name of (3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine (CID 125118012) is (3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine is c1cc(CN2CC[C@@H]3CNC[C@@H]3C2)ccn1.
What is the InChIKey of (3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine?
The InChIKey is QMCFUFAIXOWHOA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19N3/c1-4-14-5-2-11(1)9-16-6-3-12-7-15-8-13(12)10-16/h1-2,4-5,12-13,15H,3,6-10H2/t12-,13-/m1/s1.
What are the key properties of (3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine?
(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine has a molecular weight of 217.32 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 125118012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).