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

C13H23N3O — CID 103197909

IUPAC1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESC=C(CNCC)CN1CCCC2C(=O)NCC21
InChIInChI=1S/C13H23N3O/c1-3-14-7-10(2)9-16-6-4-5-11-12(16)8-15-13(11)17/h11-12,14H,2-9H2,1H3,(H,15,17)
InChIKeyZYQBRLFKMZRWEF-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.36
Rot. Bonds5

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

1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103197909) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103197909
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESC=C(CNCC)CN1CCCC2C(=O)NCC21
InChIInChI=1S/C13H23N3O/c1-3-14-7-10(2)9-16-6-4-5-11-12(16)8-15-13(11)17/h11-12,14H,2-9H2,1H3,(H,15,17)
InChIKeyZYQBRLFKMZRWEF-UHFFFAOYSA-N
XLogP0.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196944
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103070194
1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 107507591
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
1-(4-oxopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196988
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196939
2-[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]acetonitrile
CID 130840662
1-(2-oxo-3-phenylpropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196938
1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196929
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate
CID 103196686

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103197909) is 1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is C=C(CNCC)CN1CCCC2C(=O)NCC21.
What is the InChIKey of 1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZYQBRLFKMZRWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-14-7-10(2)9-16-6-4-5-11-12(16)8-15-13(11)17/h11-12,14H,2-9H2,1H3,(H,15,17).
What are the key properties of 1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 237.35 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylaminomethyl)prop-2-enyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103197909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).