tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C31H42FN3O5 — CID 154992346

About tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 154992346) has the molecular formula C31H42FN3O5 and a molecular weight of 555.69 g/mol. Its IUPAC name is tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 154992346
• Molecular Formula: C31H42FN3O5
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)C[C@@H](c1ccc(C)c(F)c1)N(C)C(=O)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2
• InChI: InChI=1S/C31H42FN3O5/c1-7-39-28(37)20-26(23-15-14-21(2)25(32)19-23)34(6)27(36)13-9-8-12-24-17-16-22-11-10-18-35(29(22)33-24)30(38)40-31(3,4)5/h14-17,19,26H,7-13,18,20H2,1-6H3/t26-/m0/s1
• InChIKey: IZYJHAAFAPINKR-SANMLTNESA-N
• XLogP: 6.08
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 154992346) is tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)C[C@@H](c1ccc(C)c(F)c1)N(C)C(=O)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.

What is the InChIKey of tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is IZYJHAAFAPINKR-SANMLTNESA-N. The full InChI is InChI=1S/C31H42FN3O5/c1-7-39-28(37)20-26(23-15-14-21(2)25(32)19-23)34(6)27(36)13-9-8-12-24-17-16-22-11-10-18-35(29(22)33-24)30(38)40-31(3,4)5/h14-17,19,26H,7-13,18,20H2,1-6H3/t26-/m0/s1.

What are the key properties of tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 555.69 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 154992346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).