ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide

C32H34Cl2IN4O4- — CID 131724830

About ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide

ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide (PubChem CID 131724830) has the molecular formula C32H34Cl2IN4O4- and a molecular weight of 736.46 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide.

Molecular Properties

• Compound Name: ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide
• PubChem CID: 131724830
• Molecular Formula: C32H34Cl2IN4O4-
• Molecular Weight: 736.46 g/mol
• Exact Mass: 735.10
• IUPAC Name: ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide
• SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC1=C(C2=CC=CN(C)C2)C(=O)C12CCCCC2.[I-]
• InChI: InChI=1S/C32H34Cl2N4O4.HI/c1-3-42-31(41)25(16-20-9-11-22(12-10-20)36-30(40)27-23(33)17-35-18-24(27)34)37-28-26(21-8-7-15-38(2)19-21)29(39)32(28)13-5-4-6-14-32;/h7-12,15,17-18,25,37H,3-6,13-14,16,19H2,1-2H3,(H,36,40);1H/p-1/t25-;/m0./s1
• InChIKey: FKMOAZVXFAFHOL-UQIIZPHYSA-M
• XLogP: 2.88
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.46
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide?

The IUPAC name of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide (CID 131724830) is ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide.

What is the SMILES notation for ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide?

The canonical SMILES for ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC1=C(C2=CC=CN(C)C2)C(=O)C12CCCCC2.[I-].

What is the InChIKey of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide?

The InChIKey is FKMOAZVXFAFHOL-UQIIZPHYSA-M. The full InChI is InChI=1S/C32H34Cl2N4O4.HI/c1-3-42-31(41)25(16-20-9-11-22(12-10-20)36-30(40)27-23(33)17-35-18-24(27)34)37-28-26(21-8-7-15-38(2)19-21)29(39)32(28)13-5-4-6-14-32;/h7-12,15,17-18,25,37H,3-6,13-14,16,19H2,1-2H3,(H,36,40);1H/p-1/t25-;/m0./s1.

What are the key properties of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide?

ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide has a molecular weight of 736.46 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide is sourced from PubChem (CID 131724830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).