1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide

C39H41FN4O5 — CID 91279874

About 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 91279874) has the molecular formula C39H41FN4O5 and a molecular weight of 664.78 g/mol. Its IUPAC name is 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 91279874
• Molecular Formula: C39H41FN4O5
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.31
• IUPAC Name: 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: CC(C)=Cc1cccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OCC(O)CN6CCC7(CC7)C6)ccc45)c(F)c3)CC2)c1
• InChI: InChI=1S/C39H41FN4O5/c1-25(2)18-26-4-3-5-27(19-26)42-36(46)39(13-14-39)37(47)43-28-6-9-35(32(40)20-28)49-34-10-16-41-33-21-30(7-8-31(33)34)48-23-29(45)22-44-17-15-38(24-44)11-12-38/h3-10,16,18-21,29,45H,11-15,17,22-24H2,1-2H3,(H,42,46)(H,43,47)
• InChIKey: YCOCOMIWGYFFFM-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide (CID 91279874) is 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide is CC(C)=Cc1cccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OCC(O)CN6CCC7(CC7)C6)ccc45)c(F)c3)CC2)c1.

What is the InChIKey of 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is YCOCOMIWGYFFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN4O5/c1-25(2)18-26-4-3-5-27(19-26)42-36(46)39(13-14-39)37(47)43-28-6-9-35(32(40)20-28)49-34-10-16-41-33-21-30(7-8-31(33)34)48-23-29(45)22-44-17-15-38(24-44)11-12-38/h3-10,16,18-21,29,45H,11-15,17,22-24H2,1-2H3,(H,42,46)(H,43,47).

What are the key properties of 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 664.78 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 91279874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).