6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

C27H32ClN5O3 — CID 54590966

About 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (PubChem CID 54590966) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
• PubChem CID: 54590966
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
• SMILES: NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)c(Cl)c1
• InChI: InChI=1S/C27H32ClN5O3/c28-20-12-17(25(29)34)4-5-22(20)32-6-8-33(9-7-32)23-3-1-2-21(30-23)26(35)31-24-18-10-16-11-19(24)15-27(36,13-16)14-18/h1-5,12,16,18-19,24,36H,6-11,13-15H2,(H2,29,34)(H,31,35)
• InChIKey: PYOBUWFTVPSTEV-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 111.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?

The IUPAC name of 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (CID 54590966) is 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

What is the SMILES notation for 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?

The canonical SMILES for 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)c(Cl)c1.

What is the InChIKey of 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?

The InChIKey is PYOBUWFTVPSTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c28-20-12-17(25(29)34)4-5-22(20)32-6-8-33(9-7-32)23-3-1-2-21(30-23)26(35)31-24-18-10-16-11-19(24)15-27(36,13-16)14-18/h1-5,12,16,18-19,24,36H,6-11,13-15H2,(H2,29,34)(H,31,35).

What are the key properties of 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?

6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide has a molecular weight of 510.04 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is sourced from PubChem (CID 54590966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).