2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C31H36BrCl2N5O4 — CID 90806739

About 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 90806739) has the molecular formula C31H36BrCl2N5O4 and a molecular weight of 693.47 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 90806739
• Molecular Formula: C31H36BrCl2N5O4
• Molecular Weight: 693.47 g/mol
• Exact Mass: 691.13
• IUPAC Name: 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• SMILES: CN1CCN(CCOC(=O)[C@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)/N=C2\C(Br)C(=O)C23CCCCC3)CC1
• InChI: InChI=1S/C31H36BrCl2N5O4/c1-38-11-13-39(14-12-38)15-16-43-30(42)24(37-27-26(32)28(40)31(27)9-3-2-4-10-31)17-20-5-7-21(8-6-20)36-29(41)25-22(33)18-35-19-23(25)34/h5-8,18-19,24,26H,2-4,9-17H2,1H3,(H,36,41)/b37-27+/t24-,26?/m0/s1
• InChIKey: QEQGXFZHWHUCFZ-PCCXWIDMSA-N
• XLogP: 5.08
• TPSA: 104.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 90806739) is 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CN1CCN(CCOC(=O)[C@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)/N=C2\C(Br)C(=O)C23CCCCC3)CC1.

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

The InChIKey is QEQGXFZHWHUCFZ-PCCXWIDMSA-N. The full InChI is InChI=1S/C31H36BrCl2N5O4/c1-38-11-13-39(14-12-38)15-16-43-30(42)24(37-27-26(32)28(40)31(27)9-3-2-4-10-31)17-20-5-7-21(8-6-20)36-29(41)25-22(33)18-35-19-23(25)34/h5-8,18-19,24,26H,2-4,9-17H2,1H3,(H,36,41)/b37-27+/t24-,26?/m0/s1.

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

2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 693.47 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 90806739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).