ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate

C29H30BrN3O4 — CID 90827095

About ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate

ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate (PubChem CID 90827095) has the molecular formula C29H30BrN3O4 and a molecular weight of 564.48 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
• PubChem CID: 90827095
• Molecular Formula: C29H30BrN3O4
• Molecular Weight: 564.48 g/mol
• Exact Mass: 563.14
• IUPAC Name: ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(Oc2nc(C)cc3ccncc23)cc1)/N=C1\C(Br)C(=O)C12CCCCC2
• InChI: InChI=1S/C29H30BrN3O4/c1-3-36-28(35)23(33-25-24(30)26(34)29(25)12-5-4-6-13-29)16-19-7-9-21(10-8-19)37-27-22-17-31-14-11-20(22)15-18(2)32-27/h7-11,14-15,17,23-24H,3-6,12-13,16H2,1-2H3/b33-25+/t23-,24?/m0/s1
• InChIKey: ACWNYWIPZBUMEE-IISRHEJBSA-N
• XLogP: 5.94
• TPSA: 90.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate (CID 90827095) is ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(Oc2nc(C)cc3ccncc23)cc1)/N=C1\C(Br)C(=O)C12CCCCC2.

What is the InChIKey of ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate?

The InChIKey is ACWNYWIPZBUMEE-IISRHEJBSA-N. The full InChI is InChI=1S/C29H30BrN3O4/c1-3-36-28(35)23(33-25-24(30)26(34)29(25)12-5-4-6-13-29)16-19-7-9-21(10-8-19)37-27-22-17-31-14-11-20(22)15-18(2)32-27/h7-11,14-15,17,23-24H,3-6,12-13,16H2,1-2H3/b33-25+/t23-,24?/m0/s1.

What are the key properties of ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate?

ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate has a molecular weight of 564.48 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 90827095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).