ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

C30H41F3N2O4 — CID 53299992

IUPACethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@@]2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C30H41F3N2O4/c1-3-5-6-7-8-11-17-35-25-15-9-10-16-29(25,28(38)39-4-2)20-23(27(35)37)19-26(36)34-21-22-13-12-14-24(18-22)30(31,32)33/h12-15,18,23H,3-11,16-17,19-21H2,1-2H3,(H,34,36)/t23-,29+/m1/s1
InChIKeyKYQFIISSASACSK-BTYSJIOQSA-N
MW550.66 g/mol
LogP6.54
Rot. Bonds13

About ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53299992) has the molecular formula C30H41F3N2O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53299992
Molecular FormulaC30H41F3N2O4
Molecular Weight550.66 g/mol
Exact Mass550.30
IUPAC Nameethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@@]2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C30H41F3N2O4/c1-3-5-6-7-8-11-17-35-25-15-9-10-16-29(25,28(38)39-4-2)20-23(27(35)37)19-26(36)34-21-22-13-12-14-24(18-22)30(31,32)33/h12-15,18,23H,3-11,16-17,19-21H2,1-2H3,(H,34,36)/t23-,29+/m1/s1
InChIKeyKYQFIISSASACSK-BTYSJIOQSA-N
XLogP6.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53299992) is ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@@]2(C(=O)OCC)CCCC=C12.
What is the InChIKey of ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is KYQFIISSASACSK-BTYSJIOQSA-N. The full InChI is InChI=1S/C30H41F3N2O4/c1-3-5-6-7-8-11-17-35-25-15-9-10-16-29(25,28(38)39-4-2)20-23(27(35)37)19-26(36)34-21-22-13-12-14-24(18-22)30(31,32)33/h12-15,18,23H,3-11,16-17,19-21H2,1-2H3,(H,34,36)/t23-,29+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53299992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).