2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one

C25H34N2O2 — CID 56597352

IUPAC2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one
SMILESCCCCCCCCCCCCN1C(=O)c2cnccc2C1(O)c1ccccc1
InChIInChI=1S/C25H34N2O2/c1-2-3-4-5-6-7-8-9-10-14-19-27-24(28)22-20-26-18-17-23(22)25(27,29)21-15-12-11-13-16-21/h11-13,15-18,20,29H,2-10,14,19H2,1H3
InChIKeyAJPVGCQQDKFJQF-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.65
Rot. Bonds12

About 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one

2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one (PubChem CID 56597352) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one
PubChem CID56597352
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one
SMILESCCCCCCCCCCCCN1C(=O)c2cnccc2C1(O)c1ccccc1
InChIInChI=1S/C25H34N2O2/c1-2-3-4-5-6-7-8-9-10-14-19-27-24(28)22-20-26-18-17-23(22)25(27,29)21-15-12-11-13-16-21/h11-13,15-18,20,29H,2-10,14,19H2,1H3
InChIKeyAJPVGCQQDKFJQF-UHFFFAOYSA-N
XLogP5.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one (CID 56597352) is 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one is CCCCCCCCCCCCN1C(=O)c2cnccc2C1(O)c1ccccc1.
What is the InChIKey of 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one?
The InChIKey is AJPVGCQQDKFJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-2-3-4-5-6-7-8-9-10-14-19-27-24(28)22-20-26-18-17-23(22)25(27,29)21-15-12-11-13-16-21/h11-13,15-18,20,29H,2-10,14,19H2,1H3.
What are the key properties of 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one?
2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one has a molecular weight of 394.56 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-hydroxy-1-phenylpyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 56597352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).