ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate

C26H25N3O6 — CID 90887341

About ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate

ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate (PubChem CID 90887341) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
• PubChem CID: 90887341
• Molecular Formula: C26H25N3O6
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.17
• IUPAC Name: ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(Oc2nc(C)cc3ccncc23)cc1)Nc1c(OCC)c(=O)c1=O
• InChI: InChI=1S/C26H25N3O6/c1-4-33-24-21(22(30)23(24)31)29-20(26(32)34-5-2)13-16-6-8-18(9-7-16)35-25-19-14-27-11-10-17(19)12-15(3)28-25/h6-12,14,20,29H,4-5,13H2,1-3H3/t20-/m0/s1
• InChIKey: GAQBCHMSTKEVBO-FQEVSTJZSA-N
• XLogP: 3.31
• TPSA: 116.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate (CID 90887341) is ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(Oc2nc(C)cc3ccncc23)cc1)Nc1c(OCC)c(=O)c1=O.

What is the InChIKey of ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate?

The InChIKey is GAQBCHMSTKEVBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-4-33-24-21(22(30)23(24)31)29-20(26(32)34-5-2)13-16-6-8-18(9-7-16)35-25-19-14-27-11-10-17(19)12-15(3)28-25/h6-12,14,20,29H,4-5,13H2,1-3H3/t20-/m0/s1.

What are the key properties of ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate?

ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate has a molecular weight of 475.50 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 90887341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).