1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid

C22H20Cl2N2O2 — CID 3915876

IUPAC1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)c(Cl)c2)c2ccc3ccccc3n2)C1
InChIInChI=1S/C22H20Cl2N2O2/c23-17-9-7-15(12-18(17)24)21(26-11-3-5-16(13-26)22(27)28)20-10-8-14-4-1-2-6-19(14)25-20/h1-2,4,6-10,12,16,21H,3,5,11,13H2,(H,27,28)
InChIKeyWLSGJGKHWNPMKI-UHFFFAOYSA-N
MW415.32 g/mol
LogP5.43
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid

1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 3915876) has the molecular formula C22H20Cl2N2O2 and a molecular weight of 415.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid
PubChem CID3915876
Molecular FormulaC22H20Cl2N2O2
Molecular Weight415.32 g/mol
Exact Mass414.09
IUPAC Name1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)c(Cl)c2)c2ccc3ccccc3n2)C1
InChIInChI=1S/C22H20Cl2N2O2/c23-17-9-7-15(12-18(17)24)21(26-11-3-5-16(13-26)22(27)28)20-10-8-14-4-1-2-6-19(14)25-20/h1-2,4,6-10,12,16,21H,3,5,11,13H2,(H,27,28)
InChIKeyWLSGJGKHWNPMKI-UHFFFAOYSA-N
XLogP5.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4541327
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5092030
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[naphthalen-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 4562345
1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3918401
1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3681831
1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030053
1-[(4-propan-2-ylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4595447
1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3978380

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid (CID 3915876) is 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Cl)c(Cl)c2)c2ccc3ccccc3n2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is WLSGJGKHWNPMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2/c23-17-9-7-15(12-18(17)24)21(26-11-3-5-16(13-26)22(27)28)20-10-8-14-4-1-2-6-19(14)25-20/h1-2,4,6-10,12,16,21H,3,5,11,13H2,(H,27,28).
What are the key properties of 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid?
1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 415.32 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3915876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).