[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

C29H28N2O5 — CID 2093536

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)NCCCc3ccccc3)c3ccccc3n2)cc1OC
InChIInChI=1S/C29H28N2O5/c1-34-26-15-14-21(17-27(26)35-2)25-18-23(22-12-6-7-13-24(22)31-25)29(33)36-19-28(32)30-16-8-11-20-9-4-3-5-10-20/h3-7,9-10,12-15,17-18H,8,11,16,19H2,1-2H3,(H,30,32)
InChIKeyGZCVRJUMLFCTAF-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.82
Rot. Bonds10

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 2093536) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
PubChem CID2093536
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)NCCCc3ccccc3)c3ccccc3n2)cc1OC
InChIInChI=1S/C29H28N2O5/c1-34-26-15-14-21(17-27(26)35-2)25-18-23(22-12-6-7-13-24(22)31-25)29(33)36-19-28(32)30-16-8-11-20-9-4-3-5-10-20/h3-7,9-10,12-15,17-18H,8,11,16,19H2,1-2H3,(H,30,32)
InChIKeyGZCVRJUMLFCTAF-UHFFFAOYSA-N
XLogP4.82
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2-benzamido-2-oxoethyl) 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968678
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484643
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23849618
(2,6-dichlorophenyl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2434662
2-(3,4-dimethoxyphenyl)-N-octylquinoline-4-carboxamide
CID 3664969
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23771017
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2458555
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 51695382

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (CID 2093536) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)NCCCc3ccccc3)c3ccccc3n2)cc1OC.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is GZCVRJUMLFCTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-34-26-15-14-21(17-27(26)35-2)25-18-23(22-12-6-7-13-24(22)31-25)29(33)36-19-28(32)30-16-8-11-20-9-4-3-5-10-20/h3-7,9-10,12-15,17-18H,8,11,16,19H2,1-2H3,(H,30,32).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2093536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).