N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide

C32H41N7O4S — CID 66863487

About N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide

N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 66863487) has the molecular formula C32H41N7O4S and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
• PubChem CID: 66863487
• Molecular Formula: C32H41N7O4S
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.29
• IUPAC Name: N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
• SMILES: NC(=O)C12CC3C[C@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)nc4)c4ccccc41)[C@@H](C3)C2
• InChI: InChI=1S/C32H41N7O4S/c33-30(40)32-17-21-15-22(18-32)29(23(16-21)19-32)35-31(41)39-14-13-38(26-3-1-2-4-27(26)39)24-5-8-28(34-20-24)36-9-11-37(12-10-36)44(42,43)25-6-7-25/h1-5,8,20-23,25,29H,6-7,9-19H2,(H2,33,40)(H,35,41)/t21?,22-,23+,29?,32?
• InChIKey: XWOPDMRGXSKZPZ-XRLNKAAVSA-N
• XLogP: 3.04
• TPSA: 132.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?

The IUPAC name of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 66863487) is N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

What is the SMILES notation for N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?

The canonical SMILES for N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is NC(=O)C12CC3C[C@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)nc4)c4ccccc41)[C@@H](C3)C2.

What is the InChIKey of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?

The InChIKey is XWOPDMRGXSKZPZ-XRLNKAAVSA-N. The full InChI is InChI=1S/C32H41N7O4S/c33-30(40)32-17-21-15-22(18-32)29(23(16-21)19-32)35-31(41)39-14-13-38(26-3-1-2-4-27(26)39)24-5-8-28(34-20-24)36-9-11-37(12-10-36)44(42,43)25-6-7-25/h1-5,8,20-23,25,29H,6-7,9-19H2,(H2,33,40)(H,35,41)/t21?,22-,23+,29?,32?.

What are the key properties of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?

N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 619.79 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 66863487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).