2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C33H33N3O3 — CID 3816164

About 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 3816164) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 3816164
• Molecular Formula: C33H33N3O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.25
• IUPAC Name: 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
• SMILES: CCOc1ccc(C=C2CN(Cc3ccccc3)CC3=C2OC(N)=C(C#N)C3c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C33H33N3O3/c1-3-37-27-14-10-23(11-15-27)18-26-21-36(20-24-8-6-5-7-9-24)22-30-31(29(19-34)33(35)39-32(26)30)25-12-16-28(17-13-25)38-4-2/h5-18,31H,3-4,20-22,35H2,1-2H3
• InChIKey: NIMAEIGAJWYFAX-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 80.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 3816164) is 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile is CCOc1ccc(C=C2CN(Cc3ccccc3)CC3=C2OC(N)=C(C#N)C3c2ccc(OCC)cc2)cc1.

What is the InChIKey of 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The InChIKey is NIMAEIGAJWYFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-3-37-27-14-10-23(11-15-27)18-26-21-36(20-24-8-6-5-7-9-24)22-30-31(29(19-34)33(35)39-32(26)30)25-12-16-28(17-13-25)38-4-2/h5-18,31H,3-4,20-22,35H2,1-2H3.

What are the key properties of 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 519.65 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 3816164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).