2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C26H19N3O5 — CID 142491924

About 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491924) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 142491924
• Molecular Formula: C26H19N3O5
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.13
• IUPAC Name: 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: COc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(OC)c(-c2cccnc2)c1
• InChI: InChI=1S/C26H19N3O5/c1-31-16-6-8-21-18(11-16)24-23(26(30)33-21)22(19(12-27)25(28)34-24)14-5-7-20(32-2)17(10-14)15-4-3-9-29-13-15/h3-11,13,22H,28H2,1-2H3
• InChIKey: XLJFTEGWAURMBY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 120.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491924) is 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(OC)c(-c2cccnc2)c1.

What is the InChIKey of 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is XLJFTEGWAURMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5/c1-31-16-6-8-21-18(11-16)24-23(26(30)33-21)22(19(12-27)25(28)34-24)14-5-7-20(32-2)17(10-14)15-4-3-9-29-13-15/h3-11,13,22H,28H2,1-2H3.

What are the key properties of 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 453.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).