2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H30N6O3S — CID 71730506

About 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 71730506) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 71730506
• Molecular Formula: C23H30N6O3S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.21
• IUPAC Name: 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)CNCCS(C)(=O)=O
• InChI: InChI=1S/C23H30N6O3S/c1-14-21(29-23(2,3)13-24-10-11-33(4,31)32)28-20-15(6-5-7-18(20)26-14)19-12-16-17(27-19)8-9-25-22(16)30/h5-7,12,24,27H,8-11,13H2,1-4H3,(H,25,30)(H,28,29)
• InChIKey: RRXLHFUTCAGGON-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 71730506) is 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)CNCCS(C)(=O)=O.

What is the InChIKey of 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is RRXLHFUTCAGGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-14-21(29-23(2,3)13-24-10-11-33(4,31)32)28-20-15(6-5-7-18(20)26-14)19-12-16-17(27-19)8-9-25-22(16)30/h5-7,12,24,27H,8-11,13H2,1-4H3,(H,25,30)(H,28,29).

What are the key properties of 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 470.60 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-3-[[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 71730506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).