5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid

C38H36F6N4O9S — CID 87342638

About 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid

5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid (PubChem CID 87342638) has the molecular formula C38H36F6N4O9S and a molecular weight of 838.78 g/mol. Its IUPAC name is 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid
• PubChem CID: 87342638
• Molecular Formula: C38H36F6N4O9S
• Molecular Weight: 838.78 g/mol
• Exact Mass: 838.21
• IUPAC Name: 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNCC(OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)ccc56)c4)CC3)C2)s1
• InChI: InChI=1S/C38H36F6N4O9S/c39-37(40,41)34(53)56-26-6-4-24(25-5-9-30(49)46-31(25)26)27(57-35(54)38(42,43)44)19-45-13-10-22-2-1-3-23(18-22)20-47-14-11-36(12-15-47)21-48(16-17-55-36)32(50)28-7-8-29(58-28)33(51)52/h1-9,18,27,45H,10-17,19-21H2,(H,46,49)(H,51,52)
• InChIKey: OOGDWZRTUGVUHP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 167.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.78
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid (CID 87342638) is 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNCC(OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)ccc56)c4)CC3)C2)s1.

What is the InChIKey of 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid?

The InChIKey is OOGDWZRTUGVUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F6N4O9S/c39-37(40,41)34(53)56-26-6-4-24(25-5-9-30(49)46-31(25)26)27(57-35(54)38(42,43)44)19-45-13-10-22-2-1-3-23(18-22)20-47-14-11-36(12-15-47)21-48(16-17-55-36)32(50)28-7-8-29(58-28)33(51)52/h1-9,18,27,45H,10-17,19-21H2,(H,46,49)(H,51,52).

What are the key properties of 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid?

5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 838.78 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 87342638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).