[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate

C23H21BrN2O4 — CID 3538824

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCC1CCCO1
InChIInChI=1S/C23H21BrN2O4/c24-16-6-3-5-15(11-16)21-12-19(18-8-1-2-9-20(18)26-21)23(28)30-14-22(27)25-13-17-7-4-10-29-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,25,27)
InChIKeyJKTCGXBEYDILQW-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.12
Rot. Bonds6

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate (PubChem CID 3538824) has the molecular formula C23H21BrN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
PubChem CID3538824
Molecular FormulaC23H21BrN2O4
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCC1CCCO1
InChIInChI=1S/C23H21BrN2O4/c24-16-6-3-5-15(11-16)21-12-19(18-8-1-2-9-20(18)26-21)23(28)30-14-22(27)25-13-17-7-4-10-29-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,25,27)
InChIKeyJKTCGXBEYDILQW-UHFFFAOYSA-N
XLogP4.12
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-phenylquinoline-4-carboxylate
CID 2389461
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 2129314
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23856693
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2364327
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23767440
[2-(ethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2129067
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8980655
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022131
2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 3414776
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599897

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate (CID 3538824) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The InChIKey is JKTCGXBEYDILQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O4/c24-16-6-3-5-15(11-16)21-12-19(18-8-1-2-9-20(18)26-21)23(28)30-14-22(27)25-13-17-7-4-10-29-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,25,27).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate has a molecular weight of 469.34 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3538824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).