ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C25H24Cl3N3O5 — CID 90984139

About ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 90984139) has the molecular formula C25H24Cl3N3O5 and a molecular weight of 552.84 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 90984139
• Molecular Formula: C25H24Cl3N3O5
• Molecular Weight: 552.84 g/mol
• Exact Mass: 551.08
• IUPAC Name: ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)/N=C1\C(Cl)C(=O)C12CCOCC2
• InChI: InChI=1S/C25H24Cl3N3O5/c1-2-36-24(34)18(31-21-20(28)22(32)25(21)7-9-35-10-8-25)11-14-3-5-15(6-4-14)30-23(33)19-16(26)12-29-13-17(19)27/h3-6,12-13,18,20H,2,7-11H2,1H3,(H,30,33)/b31-21+/t18-,20?/m0/s1
• InChIKey: NSOMONHQCFTFGM-NEROIUNRSA-N
• XLogP: 4.54
• TPSA: 106.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.84
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
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-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 90984139) is ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)/N=C1\C(Cl)C(=O)C12CCOCC2.

What is the InChIKey of ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The InChIKey is NSOMONHQCFTFGM-NEROIUNRSA-N. The full InChI is InChI=1S/C25H24Cl3N3O5/c1-2-36-24(34)18(31-21-20(28)22(32)25(21)7-9-35-10-8-25)11-14-3-5-15(6-4-14)30-23(33)19-16(26)12-29-13-17(19)27/h3-6,12-13,18,20H,2,7-11H2,1H3,(H,30,33)/b31-21+/t18-,20?/m0/s1.

What are the key properties of ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 552.84 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 90984139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).