7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C24H23N5O — CID 144566559

About 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 144566559) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 144566559
• Molecular Formula: C24H23N5O
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.19
• IUPAC Name: 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: CC#CCNc1nc2c(-c3cc4c([nH]3)C(CC#CC)CNC4=O)cccc2nc1C
• InChI: InChI=1S/C24H23N5O/c1-4-6-9-16-14-26-24(30)18-13-20(28-21(16)18)17-10-8-11-19-22(17)29-23(15(3)27-19)25-12-7-5-2/h8,10-11,13,16,28H,9,12,14H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: RYNWTLRZUITTNV-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 144566559) is 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CC#CCNc1nc2c(-c3cc4c([nH]3)C(CC#CC)CNC4=O)cccc2nc1C.

What is the InChIKey of 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is RYNWTLRZUITTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-4-6-9-16-14-26-24(30)18-13-20(28-21(16)18)17-10-8-11-19-22(17)29-23(15(3)27-19)25-12-7-5-2/h8,10-11,13,16,28H,9,12,14H2,1-3H3,(H,25,29)(H,26,30).

What are the key properties of 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 397.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 144566559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).