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

C30H31N3O6 — CID 139948244

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

3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl propanoate (PubChem CID 139948244) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl propanoate.

Molecular Properties

• Compound Name: 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl propanoate
• PubChem CID: 139948244
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl propanoate
• SMILES: CCCn1c(=O)c(NC(=O)Oc2ccccc2)c(-c2cccc(OCCCOC(=O)CC)c2)c2cccnc21
• InChI: InChI=1S/C30H31N3O6/c1-3-17-33-28-24(15-9-16-31-28)26(27(29(33)35)32-30(36)39-22-12-6-5-7-13-22)21-11-8-14-23(20-21)37-18-10-19-38-25(34)4-2/h5-9,11-16,20H,3-4,10,17-19H2,1-2H3,(H,32,36)
• InChIKey: RKHCTDQPLDFBGD-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.81
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 propanoate?

The IUPAC name of 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl propanoate (CID 139948244) is 3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl propanoate.

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

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

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

The InChIKey is RKHCTDQPLDFBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-3-17-33-28-24(15-9-16-31-28)26(27(29(33)35)32-30(36)39-22-12-6-5-7-13-22)21-11-8-14-23(20-21)37-18-10-19-38-25(34)4-2/h5-9,11-16,20H,3-4,10,17-19H2,1-2H3,(H,32,36).

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

3-[3-[2-oxo-3-(phenoxycarbonylamino)-1-propyl-1,8-naphthyridin-4-yl]phenoxy]propyl propanoate has a molecular weight of 529.59 g/mol, XLogP of 5.81, 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 propanoate is sourced from PubChem (CID 139948244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).