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

C25H17N3O4 — CID 142491728

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

2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491728) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 142491728
• Molecular Formula: C25H17N3O4
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.12
• IUPAC Name: 2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: COc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cccnc2)cc1
• InChI: InChI=1S/C25H17N3O4/c1-30-17-8-9-20-18(11-17)23-22(25(29)31-20)21(19(12-26)24(27)32-23)15-6-4-14(5-7-15)16-3-2-10-28-13-16/h2-11,13,21H,27H2,1H3
• InChIKey: XMJMFFHXWPCBPN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 111.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491728) is 2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile.

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

The canonical SMILES for 2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cccnc2)cc1.

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

The InChIKey is XMJMFFHXWPCBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4/c1-30-17-8-9-20-18(11-17)23-22(25(29)31-20)21(19(12-26)24(27)32-23)15-6-4-14(5-7-15)16-3-2-10-28-13-16/h2-11,13,21H,27H2,1H3.

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

2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 423.43 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).