7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one

C33H32N6OS — CID 50923388

About 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one

7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 50923388) has the molecular formula C33H32N6OS and a molecular weight of 560.73 g/mol. Its IUPAC name is 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

• Compound Name: 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
• PubChem CID: 50923388
• Molecular Formula: C33H32N6OS
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.24
• IUPAC Name: 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
• SMILES: O=c1[nH]c2cc3nc(-c4ccc(-c5ccncc5)s4)n(CCCN4CCCCC4)c3cc2nc1Cc1ccccc1
• InChI: InChI=1S/C33H32N6OS/c40-33-28(20-23-8-3-1-4-9-23)35-26-22-29-27(21-25(26)37-33)36-32(39(29)19-7-18-38-16-5-2-6-17-38)31-11-10-30(41-31)24-12-14-34-15-13-24/h1,3-4,8-15,21-22H,2,5-7,16-20H2,(H,37,40)
• InChIKey: LGXOQSPUPJMVEY-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?

The IUPAC name of 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 50923388) is 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one.

What is the SMILES notation for 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?

The canonical SMILES for 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is O=c1[nH]c2cc3nc(-c4ccc(-c5ccncc5)s4)n(CCCN4CCCCC4)c3cc2nc1Cc1ccccc1.

What is the InChIKey of 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?

The InChIKey is LGXOQSPUPJMVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6OS/c40-33-28(20-23-8-3-1-4-9-23)35-26-22-29-27(21-25(26)37-33)36-32(39(29)19-7-18-38-16-5-2-6-17-38)31-11-10-30(41-31)24-12-14-34-15-13-24/h1,3-4,8-15,21-22H,2,5-7,16-20H2,(H,37,40).

What are the key properties of 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one?

7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 560.73 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 50923388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).