[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

C25H25N3O7 — CID 35832021

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12
InChIInChI=1S/C25H25N3O7/c1-5-10-26-25(31)28-22(29)14-35-24(30)17-13-19(27-18-9-7-6-8-16(17)18)15-11-20(32-2)23(34-4)21(12-15)33-3/h5-9,11-13H,1,10,14H2,2-4H3,(H2,26,28,29,31)
InChIKeyZCAHSNRPMFQVNG-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.10
Rot. Bonds9

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 35832021) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
PubChem CID35832021
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12
InChIInChI=1S/C25H25N3O7/c1-5-10-26-25(31)28-22(29)14-35-24(30)17-13-19(27-18-9-7-6-8-16(17)18)15-11-20(32-2)23(34-4)21(12-15)33-3/h5-9,11-13H,1,10,14H2,2-4H3,(H2,26,28,29,31)
InChIKeyZCAHSNRPMFQVNG-UHFFFAOYSA-N
XLogP3.10
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 31012307
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23771017
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3570786
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2354817
[2-(3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35573461
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 3952785
[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2353532
naphthalen-1-ylmethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3310095
(2-benzamido-2-oxoethyl) 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968678

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (CID 35832021) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is ZCAHSNRPMFQVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-5-10-26-25(31)28-22(29)14-35-24(30)17-13-19(27-18-9-7-6-8-16(17)18)15-11-20(32-2)23(34-4)21(12-15)33-3/h5-9,11-13H,1,10,14H2,2-4H3,(H2,26,28,29,31).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 35832021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).