ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate

C23H23BrN2O2 — CID 143206576

IUPACethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1
InChIInChI=1S/C23H23BrN2O2/c1-2-28-23(27)17-11-13-26(14-12-17)22-15-21(16-7-9-18(24)10-8-16)25-20-6-4-3-5-19(20)22/h3-10,15,17H,2,11-14H2,1H3
InChIKeyAWJMAIYCZQRQFR-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.44
Rot. Bonds4

About ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate

ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate (PubChem CID 143206576) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate
PubChem CID143206576
Molecular FormulaC23H23BrN2O2
Molecular Weight439.35 g/mol
Exact Mass438.09
IUPAC Nameethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1
InChIInChI=1S/C23H23BrN2O2/c1-2-28-23(27)17-11-13-26(14-12-17)22-15-21(16-7-9-18(24)10-8-16)25-20-6-4-3-5-19(20)22/h3-10,15,17H,2,11-14H2,1H3
InChIKeyAWJMAIYCZQRQFR-UHFFFAOYSA-N
XLogP5.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate (CID 143206576) is ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1.
What is the InChIKey of ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate?
The InChIKey is AWJMAIYCZQRQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c1-2-28-23(27)17-11-13-26(14-12-17)22-15-21(16-7-9-18(24)10-8-16)25-20-6-4-3-5-19(20)22/h3-10,15,17H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate?
ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate has a molecular weight of 439.35 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 143206576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).