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

C10H18N2O — CID 130578177

IUPAC1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one
SMILESCCC(=O)N1CCC2CNCC2C1
InChIInChI=1S/C10H18N2O/c1-2-10(13)12-4-3-8-5-11-6-9(8)7-12/h8-9,11H,2-7H2,1H3
InChIKeySFVQULQNGUPWMF-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.46
Rot. Bonds1

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

1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one (PubChem CID 130578177) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one
PubChem CID130578177
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one
SMILESCCC(=O)N1CCC2CNCC2C1
InChIInChI=1S/C10H18N2O/c1-2-10(13)12-4-3-8-5-11-6-9(8)7-12/h8-9,11H,2-7H2,1H3
InChIKeySFVQULQNGUPWMF-UHFFFAOYSA-N
XLogP0.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one
CID 130577913
1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]propan-1-one
CID 120655551
1-(3-ethylpyrrolidin-1-yl)propan-1-one
CID 90392056
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-ethoxyethanone
CID 66212770
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)propan-1-one
CID 74881668
1-[3-(azetidin-3-yl)piperidin-1-yl]ethanone
CID 166469294
1-[(3R,4S)-4-amino-3-ethylpiperidin-1-yl]propan-1-one
CID 96581961
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one
CID 66211596
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
2-(azetidin-3-yl)-1-(3-ethylpyrrolidin-1-yl)ethanone
CID 115740816

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one (CID 130578177) is 1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one is CCC(=O)N1CCC2CNCC2C1.
What is the InChIKey of 1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one?
The InChIKey is SFVQULQNGUPWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-2-10(13)12-4-3-8-5-11-6-9(8)7-12/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one?
1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 130578177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).