3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one

C31H34N8O — CID 142819040

About 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one

3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one (PubChem CID 142819040) has the molecular formula C31H34N8O and a molecular weight of 534.67 g/mol. Its IUPAC name is 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one
• PubChem CID: 142819040
• Molecular Formula: C31H34N8O
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.29
• IUPAC Name: 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one
• SMILES: Cc1[nH]c(=O)n(C2CCN(Cc3ccc(-c4nc5cc(N)c(NN)cc5nc4-c4ccccc4)cc3)CC2)c1C
• InChI: InChI=1S/C31H34N8O/c1-19-20(2)39(31(40)34-19)24-12-14-38(15-13-24)18-21-8-10-23(11-9-21)30-29(22-6-4-3-5-7-22)36-28-17-26(37-33)25(32)16-27(28)35-30/h3-11,16-17,24,37H,12-15,18,32-33H2,1-2H3,(H,34,40)
• InChIKey: DSQAQPQEMFLSCH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 130.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one?

The IUPAC name of 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one (CID 142819040) is 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one.

What is the SMILES notation for 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one?

The canonical SMILES for 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one is Cc1[nH]c(=O)n(C2CCN(Cc3ccc(-c4nc5cc(N)c(NN)cc5nc4-c4ccccc4)cc3)CC2)c1C.

What is the InChIKey of 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one?

The InChIKey is DSQAQPQEMFLSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O/c1-19-20(2)39(31(40)34-19)24-12-14-38(15-13-24)18-21-8-10-23(11-9-21)30-29(22-6-4-3-5-7-22)36-28-17-26(37-33)25(32)16-27(28)35-30/h3-11,16-17,24,37H,12-15,18,32-33H2,1-2H3,(H,34,40).

What are the key properties of 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one?

3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one has a molecular weight of 534.67 g/mol, XLogP of 4.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one is sourced from PubChem (CID 142819040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).