(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate

C33H41Br2N7O4 — CID 136500268

About (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate

(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (PubChem CID 136500268) has the molecular formula C33H41Br2N7O4 and a molecular weight of 759.54 g/mol. Its IUPAC name is (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 136500268
• Molecular Formula: C33H41Br2N7O4
• Molecular Weight: 759.54 g/mol
• Exact Mass: 757.16
• IUPAC Name: (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• SMILES: CN1CCN(C2CCN([C@]3(CC=O)C[C@H](n4nc(-c5ccccc5)[nH]c4=O)CCN3C(=O)OCc3ccc(Br)c(Br)c3)CC2)CC1
• InChI: InChI=1S/C33H41Br2N7O4/c1-38-16-18-39(19-17-38)26-9-13-40(14-10-26)33(12-20-43)22-27(42-31(44)36-30(37-42)25-5-3-2-4-6-25)11-15-41(33)32(45)46-23-24-7-8-28(34)29(35)21-24/h2-8,20-21,26-27H,9-19,22-23H2,1H3,(H,36,37,44)/t27-,33+/m1/s1
• InChIKey: REGOHNIHGWTCFQ-SYBRLPANSA-N
• XLogP: 4.73
• TPSA: 107.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (CID 136500268) is (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is CN1CCN(C2CCN([C@]3(CC=O)C[C@H](n4nc(-c5ccccc5)[nH]c4=O)CCN3C(=O)OCc3ccc(Br)c(Br)c3)CC2)CC1.

What is the InChIKey of (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The InChIKey is REGOHNIHGWTCFQ-SYBRLPANSA-N. The full InChI is InChI=1S/C33H41Br2N7O4/c1-38-16-18-39(19-17-38)26-9-13-40(14-10-26)33(12-20-43)22-27(42-31(44)36-30(37-42)25-5-3-2-4-6-25)11-15-41(33)32(45)46-23-24-7-8-28(34)29(35)21-24/h2-8,20-21,26-27H,9-19,22-23H2,1H3,(H,36,37,44)/t27-,33+/m1/s1.

What are the key properties of (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate has a molecular weight of 759.54 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 136500268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).