1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one

C25H34N2O2 — CID 57394545

IUPAC1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCCCCCCCCCCCOC1(c2ccccc2)NC(=O)c2cnccc21
InChIInChI=1S/C25H34N2O2/c1-2-3-4-5-6-7-8-9-10-14-19-29-25(21-15-12-11-13-16-21)23-17-18-26-20-22(23)24(28)27-25/h11-13,15-18,20H,2-10,14,19H2,1H3,(H,27,28)
InChIKeyYLXVMQUQJZEYRK-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.96
Rot. Bonds13

About 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one

1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 57394545) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID57394545
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCCCCCCCCCCCOC1(c2ccccc2)NC(=O)c2cnccc21
InChIInChI=1S/C25H34N2O2/c1-2-3-4-5-6-7-8-9-10-14-19-29-25(21-15-12-11-13-16-21)23-17-18-26-20-22(23)24(28)27-25/h11-13,15-18,20H,2-10,14,19H2,1H3,(H,27,28)
InChIKeyYLXVMQUQJZEYRK-UHFFFAOYSA-N
XLogP5.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.96
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 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one (CID 57394545) is 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one is CCCCCCCCCCCCOC1(c2ccccc2)NC(=O)c2cnccc21.
What is the InChIKey of 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is YLXVMQUQJZEYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-2-3-4-5-6-7-8-9-10-14-19-29-25(21-15-12-11-13-16-21)23-17-18-26-20-22(23)24(28)27-25/h11-13,15-18,20H,2-10,14,19H2,1H3,(H,27,28).
What are the key properties of 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one?
1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 394.56 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-1-phenyl-2H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 57394545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).