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

C13H25N3O2 — CID 103194932

IUPAC1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOC(CN)CCN1CCCC2C(=O)NCC21
InChIInChI=1S/C13H25N3O2/c1-2-18-10(8-14)5-7-16-6-3-4-11-12(16)9-15-13(11)17/h10-12H,2-9,14H2,1H3,(H,15,17)
InChIKeyHRBVITFFEPNTGN-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.05
Rot. Bonds6

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

1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194932) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194932
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOC(CN)CCN1CCCC2C(=O)NCC21
InChIInChI=1S/C13H25N3O2/c1-2-18-10(8-14)5-7-16-6-3-4-11-12(16)9-15-13(11)17/h10-12H,2-9,14H2,1H3,(H,15,17)
InChIKeyHRBVITFFEPNTGN-UHFFFAOYSA-N
XLogP-0.05
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethoxybutan-1-amine
CID 63070084
4-(2,3-dimethylpiperidin-1-yl)-2-ethoxybutan-1-amine
CID 63069725
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate
CID 103196686
2-ethoxy-4-(2-methylpiperidin-1-yl)butan-1-amine
CID 63069690
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
1-(4-amino-3-ethoxybutyl)pyrrolidine-2-carboxamide
CID 63072374
1-(4-oxopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196988
2-(cyclopropylamino)-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)butanenitrile
CID 103198058
1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196939
1-(2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196944
2-ethoxy-4-(2-propylpiperidin-1-yl)butan-1-amine
CID 83052818

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194932) is 1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CCOC(CN)CCN1CCCC2C(=O)NCC21.
What is the InChIKey of 1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HRBVITFFEPNTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-2-18-10(8-14)5-7-16-6-3-4-11-12(16)9-15-13(11)17/h10-12H,2-9,14H2,1H3,(H,15,17).
What are the key properties of 1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 255.36 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).