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

C13H22N2O2 — CID 103196939

IUPAC1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)CCCCN1CCCC2C(=O)NCC21
InChIInChI=1S/C13H22N2O2/c1-10(16)5-2-3-7-15-8-4-6-11-12(15)9-14-13(11)17/h11-12H,2-9H2,1H3,(H,14,17)
InChIKeyXKYJFMGUAWWJLU-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.96
Rot. Bonds5

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

1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103196939) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103196939
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)CCCCN1CCCC2C(=O)NCC21
InChIInChI=1S/C13H22N2O2/c1-10(16)5-2-3-7-15-8-4-6-11-12(15)9-14-13(11)17/h11-12H,2-9H2,1H3,(H,14,17)
InChIKeyXKYJFMGUAWWJLU-UHFFFAOYSA-N
XLogP0.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-oxopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196988
1-(2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196944
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate
CID 103196686
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 107507591
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196954
2-[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]acetonitrile
CID 130840662
2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
CID 106804063
2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
CID 103198049
2-(cyclopropylamino)-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)butanenitrile
CID 103198058
1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194932

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103196939) is 1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC(=O)CCCCN1CCCC2C(=O)NCC21.
What is the InChIKey of 1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XKYJFMGUAWWJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(16)5-2-3-7-15-8-4-6-11-12(15)9-14-13(11)17/h11-12H,2-9H2,1H3,(H,14,17).
What are the key properties of 1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 238.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103196939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).