7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one

C35H34N6O2 — CID 70796990

About 7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one

7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 70796990) has the molecular formula C35H34N6O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

• Compound Name: 7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
• PubChem CID: 70796990
• Molecular Formula: C35H34N6O2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.27
• IUPAC Name: 7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
• SMILES: O=c1[nH]c2cc3nc(-c4ccc(-c5ccncc5)cc4)n(CCCN4CCCCC4)c3cc2nc1Cc1ccc(O)cc1
• InChI: InChI=1S/C35H34N6O2/c42-28-11-5-24(6-12-28)21-32-35(43)39-29-22-31-33(23-30(29)37-32)41(20-4-19-40-17-2-1-3-18-40)34(38-31)27-9-7-25(8-10-27)26-13-15-36-16-14-26/h5-16,22-23,42H,1-4,17-21H2,(H,39,43)
• InChIKey: SMUYOEQQBIINDW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 70796990) is 7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one.

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

The canonical SMILES for 7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one is O=c1[nH]c2cc3nc(-c4ccc(-c5ccncc5)cc4)n(CCCN4CCCCC4)c3cc2nc1Cc1ccc(O)cc1.

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

The InChIKey is SMUYOEQQBIINDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O2/c42-28-11-5-24(6-12-28)21-32-35(43)39-29-22-31-33(23-30(29)37-32)41(20-4-19-40-17-2-1-3-18-40)34(38-31)27-9-7-25(8-10-27)26-13-15-36-16-14-26/h5-16,22-23,42H,1-4,17-21H2,(H,39,43).

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

7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 570.70 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 70796990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).