5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide

C28H24BrN5O4 — CID 171681316

About 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide

5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide (PubChem CID 171681316) has the molecular formula C28H24BrN5O4 and a molecular weight of 574.44 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide
• PubChem CID: 171681316
• Molecular Formula: C28H24BrN5O4
• Molecular Weight: 574.44 g/mol
• Exact Mass: 573.10
• IUPAC Name: 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide
• SMILES: Cc1c(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc5nccnc5c4)CC3)cc2)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H24BrN5O4/c1-17-23(15-21(29)16-26(17)34(37)38)27(35)32-22-5-2-18(3-6-22)19-8-12-33(13-9-19)28(36)20-4-7-24-25(14-20)31-11-10-30-24/h2-7,10-11,14-16,19H,8-9,12-13H2,1H3,(H,32,35)
• InChIKey: DXQFZDOXRCHUNC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 118.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.44
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide?

The IUPAC name of 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide (CID 171681316) is 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide.

What is the SMILES notation for 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide?

The canonical SMILES for 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide is Cc1c(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc5nccnc5c4)CC3)cc2)cc(Br)cc1[N+](=O)[O-].

What is the InChIKey of 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide?

The InChIKey is DXQFZDOXRCHUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5O4/c1-17-23(15-21(29)16-26(17)34(37)38)27(35)32-22-5-2-18(3-6-22)19-8-12-33(13-9-19)28(36)20-4-7-24-25(14-20)31-11-10-30-24/h2-7,10-11,14-16,19H,8-9,12-13H2,1H3,(H,32,35).

What are the key properties of 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide?

5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide has a molecular weight of 574.44 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 171681316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).