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

C27H27BrCl2N4O5 — CID 91295978

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

ethyl (2S)-2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 91295978) has the molecular formula C27H27BrCl2N4O5 and a molecular weight of 638.35 g/mol. Its IUPAC name is ethyl (2S)-2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 91295978
• Molecular Formula: C27H27BrCl2N4O5
• Molecular Weight: 638.35 g/mol
• Exact Mass: 636.05
• IUPAC Name: ethyl (2S)-2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[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(Br)C(=O)C12CCN(C(C)=O)CC2
• InChI: InChI=1S/C27H27BrCl2N4O5/c1-3-39-26(38)20(33-23-22(28)24(36)27(23)8-10-34(11-9-27)15(2)35)12-16-4-6-17(7-5-16)32-25(37)21-18(29)13-31-14-19(21)30/h4-7,13-14,20,22H,3,8-12H2,1-2H3,(H,32,37)/b33-23+/t20-,22?/m0/s1
• InChIKey: VZQOIPUXUDKNSE-KZOIVPOPSA-N
• XLogP: 4.53
• TPSA: 118.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.35
LogP ≤ 5	4.53
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-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 91295978) is ethyl (2S)-2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[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-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[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(Br)C(=O)C12CCN(C(C)=O)CC2.

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

The InChIKey is VZQOIPUXUDKNSE-KZOIVPOPSA-N. The full InChI is InChI=1S/C27H27BrCl2N4O5/c1-3-39-26(38)20(33-23-22(28)24(36)27(23)8-10-34(11-9-27)15(2)35)12-16-4-6-17(7-5-16)32-25(37)21-18(29)13-31-14-19(21)30/h4-7,13-14,20,22H,3,8-12H2,1-2H3,(H,32,37)/b33-23+/t20-,22?/m0/s1.

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

ethyl (2S)-2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 638.35 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 91295978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).