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

C15H19N3O2 — CID 103194527

IUPAC1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)c1ccc(N2CCCC3C(=O)NCC32)cc1N
InChIInChI=1S/C15H19N3O2/c1-9(19)11-5-4-10(7-13(11)16)18-6-2-3-12-14(18)8-17-15(12)20/h4-5,7,12,14H,2-3,6,8,16H2,1H3,(H,17,20)
InChIKeyJNWXLUVZMLQKKX-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.19
Rot. Bonds2

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

1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194527) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194527
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)c1ccc(N2CCCC3C(=O)NCC32)cc1N
InChIInChI=1S/C15H19N3O2/c1-9(19)11-5-4-10(7-13(11)16)18-6-2-3-12-14(18)8-17-15(12)20/h4-5,7,12,14H,2-3,6,8,16H2,1H3,(H,17,20)
InChIKeyJNWXLUVZMLQKKX-UHFFFAOYSA-N
XLogP1.19
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196323
1-[2-amino-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanone
CID 104528687
2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196005
4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194545
4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194519
1-[4-(1-aminoethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196462
1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194492
1-[2-amino-4-(2-phenylpyrrolidin-1-yl)phenyl]ethanone
CID 104528423
3-amino-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194435
4-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzoic acid
CID 103196554
2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 107276822
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727707

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194527) is 1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC(=O)c1ccc(N2CCCC3C(=O)NCC32)cc1N.
What is the InChIKey of 1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JNWXLUVZMLQKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9(19)11-5-4-10(7-13(11)16)18-6-2-3-12-14(18)8-17-15(12)20/h4-5,7,12,14H,2-3,6,8,16H2,1H3,(H,17,20).
What are the key properties of 1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 273.34 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).