1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid

C22H21BrN2O2 — CID 5030053

IUPAC1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2cnc3ccccc3c2)C1
InChIInChI=1S/C22H21BrN2O2/c23-19-9-7-15(8-10-19)21(25-11-3-5-17(14-25)22(26)27)18-12-16-4-1-2-6-20(16)24-13-18/h1-2,4,6-10,12-13,17,21H,3,5,11,14H2,(H,26,27)
InChIKeyXAZRGERAYVUMQZ-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.88
Rot. Bonds4

About 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid

1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 5030053) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
PubChem CID5030053
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Name1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2cnc3ccccc3c2)C1
InChIInChI=1S/C22H21BrN2O2/c23-19-9-7-15(8-10-19)21(25-11-3-5-17(14-25)22(26)27)18-12-16-4-1-2-6-20(16)24-13-18/h1-2,4,6-10,12-13,17,21H,3,5,11,14H2,(H,26,27)
InChIKeyXAZRGERAYVUMQZ-UHFFFAOYSA-N
XLogP4.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3918401
1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4588989
1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4045952
1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 3920977
1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4266233
1-[(4-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3630163
1-[naphthalen-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 4562345
1-[naphthalen-1-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4602608
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4201859
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4315687
1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4019879

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid (CID 5030053) is 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Br)cc2)c2cnc3ccccc3c2)C1.
What is the InChIKey of 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is XAZRGERAYVUMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c23-19-9-7-15(8-10-19)21(25-11-3-5-17(14-25)22(26)27)18-12-16-4-1-2-6-20(16)24-13-18/h1-2,4,6-10,12-13,17,21H,3,5,11,14H2,(H,26,27).
What are the key properties of 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 425.33 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5030053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).