4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride

C23H20ClN3O — CID 87366337

About 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride

4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride (PubChem CID 87366337) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride.

Molecular Properties

• Compound Name: 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride
• PubChem CID: 87366337
• Molecular Formula: C23H20ClN3O
• Molecular Weight: 389.89 g/mol
• Exact Mass: 389.13
• IUPAC Name: 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride
• SMILES: Cc1ccc2c(c1)nc(N)c1nccc(CCc3ccc(C(=O)Cl)cc3C)c12
• InChI: InChI=1S/C23H20ClN3O/c1-13-3-8-18-19(11-13)27-23(25)21-20(18)16(9-10-26-21)6-4-15-5-7-17(22(24)28)12-14(15)2/h3,5,7-12H,4,6H2,1-2H3,(H2,25,27)
• InChIKey: JCGYBEUZBGQIPR-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 68.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.89
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride?

The IUPAC name of 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride (CID 87366337) is 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride.

What is the SMILES notation for 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride?

The canonical SMILES for 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride is Cc1ccc2c(c1)nc(N)c1nccc(CCc3ccc(C(=O)Cl)cc3C)c12.

What is the InChIKey of 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride?

The InChIKey is JCGYBEUZBGQIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-13-3-8-18-19(11-13)27-23(25)21-20(18)16(9-10-26-21)6-4-15-5-7-17(22(24)28)12-14(15)2/h3,5,7-12H,4,6H2,1-2H3,(H2,25,27).

What are the key properties of 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride?

4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride has a molecular weight of 389.89 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylbenzoyl chloride is sourced from PubChem (CID 87366337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).