6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one

C12H22N2O2 — CID 103195752

IUPAC6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOCCCCN1CC2NCCCC2C1=O
InChIInChI=1S/C12H22N2O2/c1-16-8-3-2-7-14-9-11-10(12(14)15)5-4-6-13-11/h10-11,13H,2-9H2,1H3
InChIKeyDXUMCVRDYBHKTL-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds5

About 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one

6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103195752) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103195752
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOCCCCN1CC2NCCCC2C1=O
InChIInChI=1S/C12H22N2O2/c1-16-8-3-2-7-14-9-11-10(12(14)15)5-4-6-13-11/h10-11,13H,2-9H2,1H3
InChIKeyDXUMCVRDYBHKTL-UHFFFAOYSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

6-(2-propan-2-yloxyethyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195974
N-methyl-2-(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-N-propan-2-ylacetamide
CID 103195731
3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115071421
1-(4-methoxybutyl)-3-pyrrolidin-2-ylpiperidine
CID 112703556
6-[(3-methoxyphenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195894
2-(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103195676
1-(3-methoxypropyl)-3-methylpiperazin-2-one
CID 63608171
2-(4-methoxybutoxymethyl)pyrrolidine
CID 104648269
(4aS,7aS)-6-[3-(2-methoxyethoxy)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103411168
5-amino-1-(4-methoxybutyl)piperidin-2-one
CID 104650472
3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
CID 64967515
1-[4-(2-methoxyethoxy)butyl]-3-(methylamino)piperidin-2-one
CID 113464183

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one (CID 103195752) is 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one is COCCCCN1CC2NCCCC2C1=O.
What is the InChIKey of 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DXUMCVRDYBHKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-16-8-3-2-7-14-9-11-10(12(14)15)5-4-6-13-11/h10-11,13H,2-9H2,1H3.
What are the key properties of 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 226.32 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103195752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).