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

C30H28F3N5O8 — CID 11974138

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

methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate (PubChem CID 11974138) has the molecular formula C30H28F3N5O8 and a molecular weight of 643.58 g/mol. Its IUPAC name is methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate
• PubChem CID: 11974138
• Molecular Formula: C30H28F3N5O8
• Molecular Weight: 643.58 g/mol
• Exact Mass: 643.19
• IUPAC Name: methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate
• SMILES: COC(=O)c1cc(OCCCNC(=O)C(F)(F)F)c2cccc(NC(=O)c3cc(OCC(C)C)c4cccc([N+](=O)[O-])c4n3)c2n1
• InChI: InChI=1S/C30H28F3N5O8/c1-16(2)15-46-24-13-20(35-26-18(24)8-5-10-22(26)38(42)43)27(39)37-19-9-4-7-17-23(14-21(28(40)44-3)36-25(17)19)45-12-6-11-34-29(41)30(31,32)33/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3,(H,34,41)(H,37,39)
• InChIKey: IHDXLKMVCUVCSQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 171.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate?

The IUPAC name of methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate (CID 11974138) is methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate.

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

The canonical SMILES for methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate is COC(=O)c1cc(OCCCNC(=O)C(F)(F)F)c2cccc(NC(=O)c3cc(OCC(C)C)c4cccc([N+](=O)[O-])c4n3)c2n1.

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

The InChIKey is IHDXLKMVCUVCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O8/c1-16(2)15-46-24-13-20(35-26-18(24)8-5-10-22(26)38(42)43)27(39)37-19-9-4-7-17-23(14-21(28(40)44-3)36-25(17)19)45-12-6-11-34-29(41)30(31,32)33/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3,(H,34,41)(H,37,39).

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

methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate has a molecular weight of 643.58 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate is sourced from PubChem (CID 11974138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).