8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid

C29H26F3N5O8 — CID 11974350

About 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid

8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid (PubChem CID 11974350) has the molecular formula C29H26F3N5O8 and a molecular weight of 629.55 g/mol. Its IUPAC name is 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid
• PubChem CID: 11974350
• Molecular Formula: C29H26F3N5O8
• Molecular Weight: 629.55 g/mol
• Exact Mass: 629.17
• IUPAC Name: 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid
• SMILES: CC(C)COc1cc(C(=O)Nc2cccc3c(OCCCNC(=O)C(F)(F)F)cc(C(=O)O)nc23)nc2c([N+](=O)[O-])cccc12
• InChI: InChI=1S/C29H26F3N5O8/c1-15(2)14-45-23-12-19(34-25-17(23)7-4-9-21(25)37(42)43)26(38)36-18-8-3-6-16-22(13-20(27(39)40)35-24(16)18)44-11-5-10-33-28(41)29(30,31)32/h3-4,6-9,12-13,15H,5,10-11,14H2,1-2H3,(H,33,41)(H,36,38)(H,39,40)
• InChIKey: CWPRZMVEBLOCEC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 182.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid?

The IUPAC name of 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid (CID 11974350) is 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid.

What is the SMILES notation for 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid?

The canonical SMILES for 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid is CC(C)COc1cc(C(=O)Nc2cccc3c(OCCCNC(=O)C(F)(F)F)cc(C(=O)O)nc23)nc2c([N+](=O)[O-])cccc12.

What is the InChIKey of 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid?

The InChIKey is CWPRZMVEBLOCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O8/c1-15(2)14-45-23-12-19(34-25-17(23)7-4-9-21(25)37(42)43)26(38)36-18-8-3-6-16-22(13-20(27(39)40)35-24(16)18)44-11-5-10-33-28(41)29(30,31)32/h3-4,6-9,12-13,15H,5,10-11,14H2,1-2H3,(H,33,41)(H,36,38)(H,39,40).

What are the key properties of 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid?

8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid has a molecular weight of 629.55 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylic acid is sourced from PubChem (CID 11974350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).