2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C26H24N4O6 — CID 5175737

About 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 5175737) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 5175737
• Molecular Formula: C26H24N4O6
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
• SMILES: COc1ccc(CCn2c(C)cc3c(c2=O)C(c2cccc([N+](=O)[O-])c2)C(C#N)=C(N)O3)cc1OC
• InChI: InChI=1S/C26H24N4O6/c1-15-11-22-24(26(31)29(15)10-9-16-7-8-20(34-2)21(12-16)35-3)23(19(14-27)25(28)36-22)17-5-4-6-18(13-17)30(32)33/h4-8,11-13,23H,9-10,28H2,1-3H3
• InChIKey: UBUFWYZKZCFTQU-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 142.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 5175737) is 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(CCn2c(C)cc3c(c2=O)C(c2cccc([N+](=O)[O-])c2)C(C#N)=C(N)O3)cc1OC.

What is the InChIKey of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The InChIKey is UBUFWYZKZCFTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-15-11-22-24(26(31)29(15)10-9-16-7-8-20(34-2)21(12-16)35-3)23(19(14-27)25(28)36-22)17-5-4-6-18(13-17)30(32)33/h4-8,11-13,23H,9-10,28H2,1-3H3.

What are the key properties of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 488.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 5175737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).