methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate

C30H33BrCl2N4O4 — CID 87582193

About methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate

methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate (PubChem CID 87582193) has the molecular formula C30H33BrCl2N4O4 and a molecular weight of 664.43 g/mol. Its IUPAC name is methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate
• PubChem CID: 87582193
• Molecular Formula: C30H33BrCl2N4O4
• Molecular Weight: 664.43 g/mol
• Exact Mass: 662.11
• IUPAC Name: methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate
• SMILES: COC(=O)[C@@](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)(NC1=C(Br)C(=O)C12CCCCC2)C1CCNCC1
• InChI: InChI=1S/C30H33BrCl2N4O4/c1-41-28(40)30(19-9-13-34-14-10-19,37-25-24(31)26(38)29(25)11-3-2-4-12-29)15-18-5-7-20(8-6-18)36-27(39)23-21(32)16-35-17-22(23)33/h5-8,16-17,19,34,37H,2-4,9-15H2,1H3,(H,36,39)/t30-/m0/s1
• InChIKey: CYRCAIBAEISVHH-PMERELPUSA-N
• XLogP: 5.82
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.43
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate?

The IUPAC name of methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate (CID 87582193) is methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate.

What is the SMILES notation for methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate?

The canonical SMILES for methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate is COC(=O)[C@@](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)(NC1=C(Br)C(=O)C12CCCCC2)C1CCNCC1.

What is the InChIKey of methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate?

The InChIKey is CYRCAIBAEISVHH-PMERELPUSA-N. The full InChI is InChI=1S/C30H33BrCl2N4O4/c1-41-28(40)30(19-9-13-34-14-10-19,37-25-24(31)26(38)29(25)11-3-2-4-12-29)15-18-5-7-20(8-6-18)36-27(39)23-21(32)16-35-17-22(23)33/h5-8,16-17,19,34,37H,2-4,9-15H2,1H3,(H,36,39)/t30-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate?

methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate has a molecular weight of 664.43 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate is sourced from PubChem (CID 87582193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).