3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate

C34H31N3O6 — CID 139948186

About 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate

3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate (PubChem CID 139948186) has the molecular formula C34H31N3O6 and a molecular weight of 577.64 g/mol. Its IUPAC name is 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate.

Molecular Properties

• Compound Name: 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate
• PubChem CID: 139948186
• Molecular Formula: C34H31N3O6
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.22
• IUPAC Name: 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate
• SMILES: CCCn1c(=O)c(NC(=O)Oc2ccccc2)c(-c2cccc(OCCCOC(=O)c3ccccc3)c2)c2cccnc21
• InChI: InChI=1S/C34H31N3O6/c1-2-20-37-31-28(18-10-19-35-31)29(30(32(37)38)36-34(40)43-26-15-7-4-8-16-26)25-14-9-17-27(23-25)41-21-11-22-42-33(39)24-12-5-3-6-13-24/h3-10,12-19,23H,2,11,20-22H2,1H3,(H,36,40)
• InChIKey: OVXKYOBPLQYSBP-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate?

The IUPAC name of 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate (CID 139948186) is 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate.

What is the SMILES notation for 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate?

The canonical SMILES for 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate is CCCn1c(=O)c(NC(=O)Oc2ccccc2)c(-c2cccc(OCCCOC(=O)c3ccccc3)c2)c2cccnc21.

What is the InChIKey of 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate?

The InChIKey is OVXKYOBPLQYSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O6/c1-2-20-37-31-28(18-10-19-35-31)29(30(32(37)38)36-34(40)43-26-15-7-4-8-16-26)25-14-9-17-27(23-25)41-21-11-22-42-33(39)24-12-5-3-6-13-24/h3-10,12-19,23H,2,11,20-22H2,1H3,(H,36,40).

What are the key properties of 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate?

3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate has a molecular weight of 577.64 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate is sourced from PubChem (CID 139948186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).