[1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid

C28H32F3N3O7 — CID 123712385

About [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid

[1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid (PubChem CID 123712385) has the molecular formula C28H32F3N3O7 and a molecular weight of 579.57 g/mol. Its IUPAC name is [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid
• PubChem CID: 123712385
• Molecular Formula: C28H32F3N3O7
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.22
• IUPAC Name: [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid
• SMILES: C=CCCCCCC(NC(=O)O)C(=O)N1CC2(CCc3c(c(C(F)(F)F)nc4ccc(O)cc34)O2)CC1C(=O)OC
• InChI: InChI=1S/C28H32F3N3O7/c1-3-4-5-6-7-8-20(33-26(38)39)24(36)34-15-27(14-21(34)25(37)40-2)12-11-17-18-13-16(35)9-10-19(18)32-23(22(17)41-27)28(29,30)31/h3,9-10,13,20-21,33,35H,1,4-8,11-12,14-15H2,2H3,(H,38,39)
• InChIKey: WRZCJXDPBCEWNH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 138.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid?

The IUPAC name of [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid (CID 123712385) is [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid.

What is the SMILES notation for [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid?

The canonical SMILES for [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid is C=CCCCCCC(NC(=O)O)C(=O)N1CC2(CCc3c(c(C(F)(F)F)nc4ccc(O)cc34)O2)CC1C(=O)OC.

What is the InChIKey of [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid?

The InChIKey is WRZCJXDPBCEWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O7/c1-3-4-5-6-7-8-20(33-26(38)39)24(36)34-15-27(14-21(34)25(37)40-2)12-11-17-18-13-16(35)9-10-19(18)32-23(22(17)41-27)28(29,30)31/h3,9-10,13,20-21,33,35H,1,4-8,11-12,14-15H2,2H3,(H,38,39).

What are the key properties of [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid?

[1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid has a molecular weight of 579.57 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-hydroxy-2'-methoxycarbonyl-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamic acid is sourced from PubChem (CID 123712385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).