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

C34H42Br2N6O4 — CID 135980586

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

[(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (PubChem CID 135980586) has the molecular formula C34H42Br2N6O4 and a molecular weight of 758.56 g/mol. Its IUPAC name is [(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 135980586
• Molecular Formula: C34H42Br2N6O4
• Molecular Weight: 758.56 g/mol
• Exact Mass: 756.16
• IUPAC Name: [(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• SMILES: CN1CCC(C2CCN(C(=O)[C@@H](Cc3ccc(Br)c(Br)c3)OC(=O)N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)CC2)CC1
• InChI: InChI=1S/C34H42Br2N6O4/c1-39-15-9-24(10-16-39)25-11-17-40(18-12-25)32(43)30(22-23-7-8-28(35)29(36)21-23)46-34(45)41-19-13-27(14-20-41)42-33(44)37-31(38-42)26-5-3-2-4-6-26/h2-8,21,24-25,27,30H,9-20,22H2,1H3,(H,37,38,44)/t30-/m1/s1
• InChIKey: XAJWOJPUHPQSLD-SSEXGKCCSA-N
• XLogP: 5.73
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (CID 135980586) is [(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

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

The canonical SMILES for [(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is CN1CCC(C2CCN(C(=O)[C@@H](Cc3ccc(Br)c(Br)c3)OC(=O)N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)CC2)CC1.

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

The InChIKey is XAJWOJPUHPQSLD-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H42Br2N6O4/c1-39-15-9-24(10-16-39)25-11-17-40(18-12-25)32(43)30(22-23-7-8-28(35)29(36)21-23)46-34(45)41-19-13-27(14-20-41)42-33(44)37-31(38-42)26-5-3-2-4-6-26/h2-8,21,24-25,27,30H,9-20,22H2,1H3,(H,37,38,44)/t30-/m1/s1.

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

[(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate has a molecular weight of 758.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 135980586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).