5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine

C26H25N3O4 — CID 110530230

About 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine

5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine (PubChem CID 110530230) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine.

Molecular Properties

• Compound Name: 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
• PubChem CID: 110530230
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
• SMILES: CCOc1cc(OCC)c([N+](=O)[O-])cc1-c1nc2ccc3ccccc3c2c2c1CNCC2
• InChI: InChI=1S/C26H25N3O4/c1-3-32-23-14-24(33-4-2)22(29(30)31)13-19(23)26-20-15-27-12-11-18(20)25-17-8-6-5-7-16(17)9-10-21(25)28-26/h5-10,13-14,27H,3-4,11-12,15H2,1-2H3
• InChIKey: HLDUEQCBOVZDGO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 86.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?

The IUPAC name of 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine (CID 110530230) is 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine.

What is the SMILES notation for 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?

The canonical SMILES for 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine is CCOc1cc(OCC)c([N+](=O)[O-])cc1-c1nc2ccc3ccccc3c2c2c1CNCC2.

What is the InChIKey of 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?

The InChIKey is HLDUEQCBOVZDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-3-32-23-14-24(33-4-2)22(29(30)31)13-19(23)26-20-15-27-12-11-18(20)25-17-8-6-5-7-16(17)9-10-21(25)28-26/h5-10,13-14,27H,3-4,11-12,15H2,1-2H3.

What are the key properties of 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?

5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine has a molecular weight of 443.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine is sourced from PubChem (CID 110530230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).