3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate

C28H35N3O6 — CID 139948248

About 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate

3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate (PubChem CID 139948248) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate
• PubChem CID: 139948248
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate
• SMILES: CCn1c(=O)c(NC(=O)OC(C)C)c(-c2cccc(OCCCOC(=O)C(C)(C)C)c2)c2cccnc21
• InChI: InChI=1S/C28H35N3O6/c1-7-31-24-21(13-9-14-29-24)22(23(25(31)32)30-27(34)37-18(2)3)19-11-8-12-20(17-19)35-15-10-16-36-26(33)28(4,5)6/h8-9,11-14,17-18H,7,10,15-16H2,1-6H3,(H,30,34)
• InChIKey: YZPBYQNJDLIIPU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	5.40
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-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate (CID 139948248) is 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate is CCn1c(=O)c(NC(=O)OC(C)C)c(-c2cccc(OCCCOC(=O)C(C)(C)C)c2)c2cccnc21.

What is the InChIKey of 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate?

The InChIKey is YZPBYQNJDLIIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-7-31-24-21(13-9-14-29-24)22(23(25(31)32)30-27(34)37-18(2)3)19-11-8-12-20(17-19)35-15-10-16-36-26(33)28(4,5)6/h8-9,11-14,17-18H,7,10,15-16H2,1-6H3,(H,30,34).

What are the key properties of 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate?

3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate has a molecular weight of 509.60 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-ethyl-2-oxo-3-(propan-2-yloxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139948248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).