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

C28H34ClN5O3 — CID 67467883

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

6-[4-(4-carbamoyl-2-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (PubChem CID 67467883) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is 6-[4-(4-carbamoyl-2-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(4-carbamoyl-2-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
• PubChem CID: 67467883
• Molecular Formula: C28H34ClN5O3
• Molecular Weight: 524.07 g/mol
• Exact Mass: 523.24
• IUPAC Name: 6-[4-(4-carbamoyl-2-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
• SMILES: CC1CN(c2ccc(C(N)=O)cc2Cl)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
• InChI: InChI=1S/C28H34ClN5O3/c1-16-15-33(23-6-5-18(26(30)35)11-21(23)29)7-8-34(16)24-4-2-3-22(31-24)27(36)32-25-19-9-17-10-20(25)14-28(37,12-17)13-19/h2-6,11,16-17,19-20,25,37H,7-10,12-15H2,1H3,(H2,30,35)(H,32,36)
• InChIKey: GLWVVHQBEDHCRF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 111.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.07
LogP ≤ 5	3.22
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)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?

The IUPAC name of 6-[4-(4-carbamoyl-2-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (CID 67467883) is 6-[4-(4-carbamoyl-2-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

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

The canonical SMILES for 6-[4-(4-carbamoyl-2-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is CC1CN(c2ccc(C(N)=O)cc2Cl)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.

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

The InChIKey is GLWVVHQBEDHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-16-15-33(23-6-5-18(26(30)35)11-21(23)29)7-8-34(16)24-4-2-3-22(31-24)27(36)32-25-19-9-17-10-20(25)14-28(37,12-17)13-19/h2-6,11,16-17,19-20,25,37H,7-10,12-15H2,1H3,(H2,30,35)(H,32,36).

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

6-[4-(4-carbamoyl-2-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide has a molecular weight of 524.07 g/mol, XLogP of 3.22, 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)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is sourced from PubChem (CID 67467883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).