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

C33H43N7O4S — CID 50907812

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

N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 50907812) has the molecular formula C33H43N7O4S and a molecular weight of 633.82 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
• PubChem CID: 50907812
• Molecular Formula: C33H43N7O4S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.31
• IUPAC Name: N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
• SMILES: NC(=O)CC12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
• InChI: InChI=1S/C33H43N7O4S/c34-29(41)20-33-17-22-15-23(18-33)31(24(16-22)19-33)36-32(42)40-14-13-39(27-3-1-2-4-28(27)40)30-8-5-25(21-35-30)37-9-11-38(12-10-37)45(43,44)26-6-7-26/h1-5,8,21-24,26,31H,6-7,9-20H2,(H2,34,41)(H,36,42)
• InChIKey: OGDCZZKWKHHVSL-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 132.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 50907812) is N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

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

The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is NC(=O)CC12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2.

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

The InChIKey is OGDCZZKWKHHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4S/c34-29(41)20-33-17-22-15-23(18-33)31(24(16-22)19-33)36-32(42)40-14-13-39(27-3-1-2-4-28(27)40)30-8-5-25(21-35-30)37-9-11-38(12-10-37)45(43,44)26-6-7-26/h1-5,8,21-24,26,31H,6-7,9-20H2,(H2,34,41)(H,36,42).

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

N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 633.82 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 50907812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).