[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

C25H26N2O4 — CID 2479385

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)N3CCCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H26N2O4/c1-30-19-12-10-18(11-13-19)23-16-21(20-8-4-5-9-22(20)26-23)25(29)31-17-24(28)27-14-6-2-3-7-15-27/h4-5,8-13,16H,2-3,6-7,14-15,17H2,1H3
InChIKeyRTXPEAJAIXNWCR-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.47
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 2479385) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID2479385
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)N3CCCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H26N2O4/c1-30-19-12-10-18(11-13-19)23-16-21(20-8-4-5-9-22(20)26-23)25(29)31-17-24(28)27-14-6-2-3-7-15-27/h4-5,8-13,16H,2-3,6-7,14-15,17H2,1H3
InChIKeyRTXPEAJAIXNWCR-UHFFFAOYSA-N
XLogP4.47
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780547
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 7395353
(2-morpholin-4-yl-2-oxoethyl) 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3501639
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 23936357
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2089799
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 6-methoxy-2-phenylquinoline-4-carboxylate
CID 25163697
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780545
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780546
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
(1,3-dioxoisoindol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3995966
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 4516242

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 2479385) is [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)N3CCCCCC3)c3ccccc3n2)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is RTXPEAJAIXNWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-30-19-12-10-18(11-13-19)23-16-21(20-8-4-5-9-22(20)26-23)25(29)31-17-24(28)27-14-6-2-3-7-15-27/h4-5,8-13,16H,2-3,6-7,14-15,17H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2479385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).