5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine

C26H25N3O4 — CID 110530222

About 5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine

5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine (PubChem CID 110530222) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine.

Molecular Properties

• Compound Name: 5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
• PubChem CID: 110530222
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: 5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
• SMILES: CCCOc1c(OC)cc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H25N3O4/c1-3-12-33-26-22(29(30)31)13-17(14-23(26)32-2)25-20-15-27-11-10-19(20)24-18-7-5-4-6-16(18)8-9-21(24)28-25/h4-9,13-14,27H,3,10-12,15H2,1-2H3
• InChIKey: DLCWRFGDSJWLOL-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-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine?

The IUPAC name of 5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine (CID 110530222) is 5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine.

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

The canonical SMILES for 5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine is CCCOc1c(OC)cc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1[N+](=O)[O-].

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

The InChIKey is DLCWRFGDSJWLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-3-12-33-26-22(29(30)31)13-17(14-23(26)32-2)25-20-15-27-11-10-19(20)24-18-7-5-4-6-16(18)8-9-21(24)28-25/h4-9,13-14,27H,3,10-12,15H2,1-2H3.

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

5-(3-methoxy-5-nitro-4-propoxyphenyl)-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-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine is sourced from PubChem (CID 110530222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).