7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one

C36H36N6O2 — CID 123999098

About 7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one

7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 123999098) has the molecular formula C36H36N6O2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

• Compound Name: 7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
• PubChem CID: 123999098
• Molecular Formula: C36H36N6O2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.29
• IUPAC Name: 7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
• SMILES: O=c1[nH]c2cc3nc(-c4ccc(-c5cccc(CO)n5)cc4)n(CCCN4CCCCC4)c3cc2nc1Cc1ccccc1
• InChI: InChI=1S/C36H36N6O2/c43-24-28-11-7-12-29(37-28)26-13-15-27(16-14-26)35-39-32-22-30-31(38-33(36(44)40-30)21-25-9-3-1-4-10-25)23-34(32)42(35)20-8-19-41-17-5-2-6-18-41/h1,3-4,7,9-16,22-23,43H,2,5-6,8,17-21,24H2,(H,40,44)
• InChIKey: QXXSSQVSSANNEY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 123999098) is 7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one.

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

The canonical SMILES for 7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one is O=c1[nH]c2cc3nc(-c4ccc(-c5cccc(CO)n5)cc4)n(CCCN4CCCCC4)c3cc2nc1Cc1ccccc1.

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

The InChIKey is QXXSSQVSSANNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O2/c43-24-28-11-7-12-29(37-28)26-13-15-27(16-14-26)35-39-32-22-30-31(38-33(36(44)40-30)21-25-9-3-1-4-10-25)23-34(32)42(35)20-8-19-41-17-5-2-6-18-41/h1,3-4,7,9-16,22-23,43H,2,5-6,8,17-21,24H2,(H,40,44).

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

7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 584.72 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 123999098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).