4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide

C34H42N8O4S — CID 50908266

About 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide

4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 50908266) has the molecular formula C34H42N8O4S and a molecular weight of 658.83 g/mol. Its IUPAC name is 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
• PubChem CID: 50908266
• Molecular Formula: C34H42N8O4S
• Molecular Weight: 658.83 g/mol
• Exact Mass: 658.30
• IUPAC Name: 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
• SMILES: Cc1noc(C23CC4CC(C2)C(NC(=O)N2CCN(c5ccc(N6CCN(S(=O)(=O)C7CC7)CC6)cn5)c5ccccc52)C(C4)C3)n1
• InChI: InChI=1S/C34H42N8O4S/c1-22-36-32(46-38-22)34-18-23-16-24(19-34)31(25(17-23)20-34)37-33(43)42-15-14-41(28-4-2-3-5-29(28)42)30-9-6-26(21-35-30)39-10-12-40(13-11-39)47(44,45)27-7-8-27/h2-6,9,21,23-25,27,31H,7-8,10-20H2,1H3,(H,37,43)
• InChIKey: NJDIRRUERPTEQH-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 128.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.83
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?

The IUPAC name of 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 50908266) is 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.

What is the SMILES notation for 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?

The canonical SMILES for 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is Cc1noc(C23CC4CC(C2)C(NC(=O)N2CCN(c5ccc(N6CCN(S(=O)(=O)C7CC7)CC6)cn5)c5ccccc52)C(C4)C3)n1.

What is the InChIKey of 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?

The InChIKey is NJDIRRUERPTEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O4S/c1-22-36-32(46-38-22)34-18-23-16-24(19-34)31(25(17-23)20-34)37-33(43)42-15-14-41(28-4-2-3-5-29(28)42)30-9-6-26(21-35-30)39-10-12-40(13-11-39)47(44,45)27-7-8-27/h2-6,9,21,23-25,27,31H,7-8,10-20H2,1H3,(H,37,43).

What are the key properties of 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?

4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 658.83 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 50908266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).