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

C15H18N2O3 — CID 103196323

IUPAC1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)c1ccc(N2CCCC3C(=O)NCC32)cc1O
InChIInChI=1S/C15H18N2O3/c1-9(18)11-5-4-10(7-14(11)19)17-6-2-3-12-13(17)8-16-15(12)20/h4-5,7,12-13,19H,2-3,6,8H2,1H3,(H,16,20)
InChIKeyQANCPNBNOWUFQM-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.31
Rot. Bonds2

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

1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103196323) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103196323
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)c1ccc(N2CCCC3C(=O)NCC32)cc1O
InChIInChI=1S/C15H18N2O3/c1-9(18)11-5-4-10(7-14(11)19)17-6-2-3-12-13(17)8-16-15(12)20/h4-5,7,12-13,19H,2-3,6,8H2,1H3,(H,16,20)
InChIKeyQANCPNBNOWUFQM-UHFFFAOYSA-N
XLogP1.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103196323) is 1-(4-acetyl-3-hydroxyphenyl)-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-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC(=O)c1ccc(N2CCCC3C(=O)NCC32)cc1O.
What is the InChIKey of 1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QANCPNBNOWUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(18)11-5-4-10(7-14(11)19)17-6-2-3-12-13(17)8-16-15(12)20/h4-5,7,12-13,19H,2-3,6,8H2,1H3,(H,16,20).
What are the key properties of 1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 274.32 g/mol, XLogP of 1.31, 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-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103196323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).