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

C15H21N3O2 — CID 103194843

IUPAC1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1cccc(OCCN2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C15H21N3O2/c16-11-3-1-4-12(9-11)20-8-7-18-6-2-5-13-14(18)10-17-15(13)19/h1,3-4,9,13-14H,2,5-8,10,16H2,(H,17,19)
InChIKeyWOCHWTCQJIAQGO-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.86
Rot. Bonds4

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

1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194843) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194843
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1cccc(OCCN2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C15H21N3O2/c16-11-3-1-4-12(9-11)20-8-7-18-6-2-5-13-14(18)10-17-15(13)19/h1,3-4,9,13-14H,2,5-8,10,16H2,(H,17,19)
InChIKeyWOCHWTCQJIAQGO-UHFFFAOYSA-N
XLogP0.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[2-(3-aminophenoxy)ethyl]pyrrolidin-2-yl]propan-1-ol
CID 62466799
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
3-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]aniline
CID 43365571
4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one
CID 63595240
1-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196984
3-[2-(3-aminophenoxy)ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43365740
1-[2-(3-aminophenoxy)ethyl]piperidin-3-ol
CID 43575244
1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196187
3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 102882779
1-[2-(3-aminophenoxy)ethyl]piperidin-2-one
CID 43365814
1-[2-(3-methylphenoxy)ethyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62273920
[1-[3-(3-aminophenoxy)propyl]piperidin-2-yl]methanol
CID 61406719

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194843) is 1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Nc1cccc(OCCN2CCCC3C(=O)NCC32)c1.
What is the InChIKey of 1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WOCHWTCQJIAQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-11-3-1-4-12(9-11)20-8-7-18-6-2-5-13-14(18)10-17-15(13)19/h1,3-4,9,13-14H,2,5-8,10,16H2,(H,17,19).
What are the key properties of 1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 275.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).