2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide

C27H36ClN3O2 — CID 10742972

IUPAC2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide
SMILESCCCCCCN(CCCCCC)C(=O)CC1c2ncccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C27H36ClN3O2/c1-3-5-7-9-18-30(19-10-8-6-4-2)25(32)20-24-26-23(12-11-17-29-26)27(33)31(24)22-15-13-21(28)14-16-22/h11-17,24H,3-10,18-20H2,1-2H3
InChIKeyUEIHDSHLJMYCBQ-UHFFFAOYSA-N
MW470.06 g/mol
LogP6.82
Rot. Bonds13

About 2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide

2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide (PubChem CID 10742972) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide
PubChem CID10742972
Molecular FormulaC27H36ClN3O2
Molecular Weight470.06 g/mol
Exact Mass469.25
IUPAC Name2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide
SMILESCCCCCCN(CCCCCC)C(=O)CC1c2ncccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C27H36ClN3O2/c1-3-5-7-9-18-30(19-10-8-6-4-2)25(32)20-24-26-23(12-11-17-29-26)27(33)31(24)22-15-13-21(28)14-16-22/h11-17,24H,3-10,18-20H2,1-2H3
InChIKeyUEIHDSHLJMYCBQ-UHFFFAOYSA-N
XLogP6.82
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 56.82
H-Bond Donors ≤ 50
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-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide?
The IUPAC name of 2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide (CID 10742972) is 2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide?
The canonical SMILES for 2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide is CCCCCCN(CCCCCC)C(=O)CC1c2ncccc2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide?
The InChIKey is UEIHDSHLJMYCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-3-5-7-9-18-30(19-10-8-6-4-2)25(32)20-24-26-23(12-11-17-29-26)27(33)31(24)22-15-13-21(28)14-16-22/h11-17,24H,3-10,18-20H2,1-2H3.
What are the key properties of 2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide?
2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide has a molecular weight of 470.06 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide is sourced from PubChem (CID 10742972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).