3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one

C13H23N3O — CID 102682962

IUPAC3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
SMILESO=C1NCCCCC1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H23N3O/c17-13-12(5-1-2-6-15-13)16-8-10-4-3-7-14-11(10)9-16/h10-12,14H,1-9H2,(H,15,17)/t10-,11+,12?/m0/s1
InChIKeyIRQKFFYLIKATJR-WIKAKEFZSA-N
MW237.35 g/mol
LogP0.34
Rot. Bonds1

About 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one

3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one (PubChem CID 102682962) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one.

Molecular Properties

Compound Name3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
PubChem CID102682962
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
SMILESO=C1NCCCCC1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H23N3O/c17-13-12(5-1-2-6-15-13)16-8-10-4-3-7-14-11(10)9-16/h10-12,14H,1-9H2,(H,15,17)/t10-,11+,12?/m0/s1
InChIKeyIRQKFFYLIKATJR-WIKAKEFZSA-N
XLogP0.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
CID 102682947
(4aS,7aS)-6-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678925
3-(azocan-1-yl)piperidin-2-one
CID 90761480
6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678711
(4aS,7aS)-6-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678936
(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678811
3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one
CID 115300701
(4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678760
3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one
CID 126856843
3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one
CID 114500316
(3S)-3-[(3S)-3-hydroxypiperidin-1-yl]piperidin-2-one
CID 129349004

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one?
The IUPAC name of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one (CID 102682962) is 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one.
What is the SMILES notation for 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one?
The canonical SMILES for 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one is O=C1NCCCCC1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one?
The InChIKey is IRQKFFYLIKATJR-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H23N3O/c17-13-12(5-1-2-6-15-13)16-8-10-4-3-7-14-11(10)9-16/h10-12,14H,1-9H2,(H,15,17)/t10-,11+,12?/m0/s1.
What are the key properties of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one?
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one has a molecular weight of 237.35 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one is sourced from PubChem (CID 102682962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).