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

C12H23N3O — CID 102680235

IUPAC1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CC2CCCNC2C1
InChIInChI=1S/C12H23N3O/c1-14(2)7-5-12(16)15-8-10-4-3-6-13-11(10)9-15/h10-11,13H,3-9H2,1-2H3
InChIKeyOKTWNZYVADRLJI-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.15
Rot. Bonds3

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

1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one (PubChem CID 102680235) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one
PubChem CID102680235
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CC2CCCNC2C1
InChIInChI=1S/C12H23N3O/c1-14(2)7-5-12(16)15-8-10-4-3-6-13-11(10)9-15/h10-11,13H,3-9H2,1-2H3
InChIKeyOKTWNZYVADRLJI-UHFFFAOYSA-N
XLogP0.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 102680079
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one
CID 102680396
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)propan-1-one
CID 74881668
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 102679762
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)prop-2-en-1-one
CID 102680318
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylacetamide
CID 102682474
(4aS,7aS)-N-propyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680650
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
CID 102679881
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(azepan-1-yl)methanone
CID 102680616
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-cyclooctylmethanone
CID 102679761
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 102679982

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one (CID 102680235) is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)N1CC2CCCNC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one?
The InChIKey is OKTWNZYVADRLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-14(2)7-5-12(16)15-8-10-4-3-6-13-11(10)9-15/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one?
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one has a molecular weight of 225.34 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 102680235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).