3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one

C27H28Cl2N4O2 — CID 5328725

About 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one

3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one (PubChem CID 5328725) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one
• PubChem CID: 5328725
• Molecular Formula: C27H28Cl2N4O2
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.16
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one
• SMILES: CCN(CC)CCCOc1ccc(Nc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3cn2)cc1
• InChI: InChI=1S/C27H28Cl2N4O2/c1-3-33(4-2)13-6-14-35-20-11-9-19(10-12-20)31-25-16-24-18(17-30-25)15-21(27(34)32-24)26-22(28)7-5-8-23(26)29/h5,7-12,15-17H,3-4,6,13-14H2,1-2H3,(H,30,31)(H,32,34)
• InChIKey: GVDMYBWNSNCDMN-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one?

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one (CID 5328725) is 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one.

What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one?

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one is CCN(CC)CCCOc1ccc(Nc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3cn2)cc1.

What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one?

The InChIKey is GVDMYBWNSNCDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c1-3-33(4-2)13-6-14-35-20-11-9-19(10-12-20)31-25-16-24-18(17-30-25)15-21(27(34)32-24)26-22(28)7-5-8-23(26)29/h5,7-12,15-17H,3-4,6,13-14H2,1-2H3,(H,30,31)(H,32,34).

What are the key properties of 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one?

3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one has a molecular weight of 511.45 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1H-1,6-naphthyridin-2-one is sourced from PubChem (CID 5328725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).