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

C31H35BrN4O5 — CID 91199361

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

2-(2-methoxyethoxy)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate (PubChem CID 91199361) has the molecular formula C31H35BrN4O5 and a molecular weight of 623.55 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
• PubChem CID: 91199361
• Molecular Formula: C31H35BrN4O5
• Molecular Weight: 623.55 g/mol
• Exact Mass: 622.18
• IUPAC Name: 2-(2-methoxyethoxy)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
• SMILES: COCCOCCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)/N=C1\C(Br)C(=O)C12CCCCC2
• InChI: InChI=1S/C31H35BrN4O5/c1-39-15-16-40-17-18-41-30(38)25(36-27-26(32)28(37)31(27)11-3-2-4-12-31)19-21-5-7-23(8-6-21)35-29-24-20-33-13-9-22(24)10-14-34-29/h5-10,13-14,20,25-26H,2-4,11-12,15-19H2,1H3,(H,34,35)/b36-27+/t25-,26?/m0/s1
• InChIKey: PPZSITYRVXYCJJ-PPTWEXCWSA-N
• XLogP: 5.23
• TPSA: 112.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-methoxyethoxy)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate (CID 91199361) is 2-(2-methoxyethoxy)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate.

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

The canonical SMILES for 2-(2-methoxyethoxy)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate is COCCOCCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)/N=C1\C(Br)C(=O)C12CCCCC2.

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

The InChIKey is PPZSITYRVXYCJJ-PPTWEXCWSA-N. The full InChI is InChI=1S/C31H35BrN4O5/c1-39-15-16-40-17-18-41-30(38)25(36-27-26(32)28(37)31(27)11-3-2-4-12-31)19-21-5-7-23(8-6-21)35-29-24-20-33-13-9-22(24)10-14-34-29/h5-10,13-14,20,25-26H,2-4,11-12,15-19H2,1H3,(H,34,35)/b36-27+/t25-,26?/m0/s1.

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

2-(2-methoxyethoxy)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate has a molecular weight of 623.55 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate is sourced from PubChem (CID 91199361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).