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

C32H43N7O3S — CID 50907813

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

N-[5-(aminomethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 50907813) has the molecular formula C32H43N7O3S and a molecular weight of 605.81 g/mol. Its IUPAC name is N-[5-(aminomethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-(aminomethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
• PubChem CID: 50907813
• Molecular Formula: C32H43N7O3S
• Molecular Weight: 605.81 g/mol
• Exact Mass: 605.31
• IUPAC Name: N-[5-(aminomethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
• SMILES: NCC12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
• InChI: InChI=1S/C32H43N7O3S/c33-21-32-17-22-15-23(18-32)30(24(16-22)19-32)35-31(40)39-14-13-38(27-3-1-2-4-28(27)39)29-8-5-25(20-34-29)36-9-11-37(12-10-36)43(41,42)26-6-7-26/h1-5,8,20,22-24,26,30H,6-7,9-19,21,33H2,(H,35,40)
• InChIKey: MPKUOEVUYJUTFV-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 115.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-(aminomethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 50907813) is N-[5-(aminomethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

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

The canonical SMILES for N-[5-(aminomethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is NCC12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2.

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

The InChIKey is MPKUOEVUYJUTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3S/c33-21-32-17-22-15-23(18-32)30(24(16-22)19-32)35-31(40)39-14-13-38(27-3-1-2-4-28(27)39)29-8-5-25(20-34-29)36-9-11-37(12-10-36)43(41,42)26-6-7-26/h1-5,8,20,22-24,26,30H,6-7,9-19,21,33H2,(H,35,40).

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

N-[5-(aminomethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 605.81 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(aminomethyl)-2-adamantyl]-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 50907813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).