ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C27H27BrCl2N4O5 — CID 142698000

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

ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 142698000) has the molecular formula C27H27BrCl2N4O5 and a molecular weight of 638.35 g/mol. Its IUPAC name is ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 142698000
• Molecular Formula: C27H27BrCl2N4O5
• Molecular Weight: 638.35 g/mol
• Exact Mass: 636.05
• IUPAC Name: ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC1=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/h4-7,13-14,20,33H,3,8-12H2,1-2H3,(H,32,37)
• InChIKey: XPASWJVMTBMMEW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.35
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 142698000) is ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC1=C(Br)C(=O)C12CCN(C(C)=O)CC2.

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

The InChIKey is XPASWJVMTBMMEW-UHFFFAOYSA-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/h4-7,13-14,20,33H,3,8-12H2,1-2H3,(H,32,37).

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

ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 638.35 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 142698000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).