2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one

C28H24N6O3 — CID 11554977

About 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one

2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (PubChem CID 11554977) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• PubChem CID: 11554977
• Molecular Formula: C28H24N6O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• SMILES: O=c1[nH]ccc2nc(-c3ccc(CNCCNc4ccc([N+](=O)[O-])cn4)cc3)c(-c3ccccc3)cc12
• InChI: InChI=1S/C28H24N6O3/c35-28-24-16-23(20-4-2-1-3-5-20)27(33-25(24)12-13-31-28)21-8-6-19(7-9-21)17-29-14-15-30-26-11-10-22(18-32-26)34(36)37/h1-13,16,18,29H,14-15,17H2,(H,30,32)(H,31,35)
• InChIKey: YMKDWXDMZQTFOU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 125.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The IUPAC name of 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (CID 11554977) is 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

What is the SMILES notation for 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The canonical SMILES for 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is O=c1[nH]ccc2nc(-c3ccc(CNCCNc4ccc([N+](=O)[O-])cn4)cc3)c(-c3ccccc3)cc12.

What is the InChIKey of 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The InChIKey is YMKDWXDMZQTFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c35-28-24-16-23(20-4-2-1-3-5-20)27(33-25(24)12-13-31-28)21-8-6-19(7-9-21)17-29-14-15-30-26-11-10-22(18-32-26)34(36)37/h1-13,16,18,29H,14-15,17H2,(H,30,32)(H,31,35).

What are the key properties of 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one has a molecular weight of 492.54 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 11554977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).