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

C32H48N2O4 — CID 53299998

IUPACethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C[C@@]2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C32H48N2O4/c1-3-5-6-7-8-16-23-34-28-20-12-14-21-32(28,31(37)38-4-2)25-27(30(34)36)24-29(35)33-22-15-13-19-26-17-10-9-11-18-26/h9-11,17-18,20,27H,3-8,12-16,19,21-25H2,1-2H3,(H,33,35)/t27-,32+/m1/s1
InChIKeyAEXPIEVYJSRRAQ-ZUKKLESISA-N
MW524.75 g/mol
LogP6.34
Rot. Bonds16

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

ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53299998) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53299998
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Nameethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C[C@@]2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C32H48N2O4/c1-3-5-6-7-8-16-23-34-28-20-12-14-21-32(28,31(37)38-4-2)25-27(30(34)36)24-29(35)33-22-15-13-19-26-17-10-9-11-18-26/h9-11,17-18,20,27H,3-8,12-16,19,21-25H2,1-2H3,(H,33,35)/t27-,32+/m1/s1
InChIKeyAEXPIEVYJSRRAQ-ZUKKLESISA-N
XLogP6.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.34
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-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)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-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53299998) is ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)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-(4-phenylbutylamino)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-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C[C@@]2(C(=O)OCC)CCCC=C12.
What is the InChIKey of ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is AEXPIEVYJSRRAQ-ZUKKLESISA-N. The full InChI is InChI=1S/C32H48N2O4/c1-3-5-6-7-8-16-23-34-28-20-12-14-21-32(28,31(37)38-4-2)25-27(30(34)36)24-29(35)33-22-15-13-19-26-17-10-9-11-18-26/h9-11,17-18,20,27H,3-8,12-16,19,21-25H2,1-2H3,(H,33,35)/t27-,32+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 524.75 g/mol, XLogP of 6.34, 16 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-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53299998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).