2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile

C31H22N2O4 — CID 86573427

IUPAC2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)c(C#N)c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C31H22N2O4/c1-35-26-13-20(14-27(36-2)30(26)37-3)25-15-23(24(16-32)31(34)33-25)21-11-9-19-8-7-17-5-4-6-18-10-12-22(21)29(19)28(17)18/h4-15H,1-3H3,(H,33,34)
InChIKeyNUSMCIILOLAPJU-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.50
Rot. Bonds5

About 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile

2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile (PubChem CID 86573427) has the molecular formula C31H22N2O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
PubChem CID86573427
Molecular FormulaC31H22N2O4
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC Name2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)c(C#N)c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C31H22N2O4/c1-35-26-13-20(14-27(36-2)30(26)37-3)25-15-23(24(16-32)31(34)33-25)21-11-9-19-8-7-17-5-4-6-18-10-12-22(21)29(19)28(17)18/h4-15H,1-3H3,(H,33,34)
InChIKeyNUSMCIILOLAPJU-UHFFFAOYSA-N
XLogP6.50
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile (CID 86573427) is 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile is COc1cc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)c(C#N)c(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The InChIKey is NUSMCIILOLAPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O4/c1-35-26-13-20(14-27(36-2)30(26)37-3)25-15-23(24(16-32)31(34)33-25)21-11-9-19-8-7-17-5-4-6-18-10-12-22(21)29(19)28(17)18/h4-15H,1-3H3,(H,33,34).
What are the key properties of 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile has a molecular weight of 486.53 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 86573427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).