1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid

C23H23ClN2O3 — CID 4002320

IUPAC1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccnc2ccccc12)N1CCCCC1C(=O)O
InChIInChI=1S/C23H23ClN2O3/c1-29-21-10-9-15(24)14-18(21)22(26-13-5-4-8-20(26)23(27)28)17-11-12-25-19-7-3-2-6-16(17)19/h2-3,6-7,9-12,14,20,22H,4-5,8,13H2,1H3,(H,27,28)
InChIKeyGQXRGIHDFDVDEH-UHFFFAOYSA-N
MW410.90 g/mol
LogP4.93
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 4002320) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid
PubChem CID4002320
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccnc2ccccc12)N1CCCCC1C(=O)O
InChIInChI=1S/C23H23ClN2O3/c1-29-21-10-9-15(24)14-18(21)22(26-13-5-4-8-20(26)23(27)28)17-11-12-25-19-7-3-2-6-16(17)19/h2-3,6-7,9-12,14,20,22H,4-5,8,13H2,1H3,(H,27,28)
InChIKeyGQXRGIHDFDVDEH-UHFFFAOYSA-N
XLogP4.93
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4039276
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993
1-[(5-chloro-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5129881
1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3659958
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
1-[phenyl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3323580
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4038011
1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 4241257
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3528715
1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5169014
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid (CID 4002320) is 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid is COc1ccc(Cl)cc1C(c1ccnc2ccccc12)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is GQXRGIHDFDVDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-29-21-10-9-15(24)14-18(21)22(26-13-5-4-8-20(26)23(27)28)17-11-12-25-19-7-3-2-6-16(17)19/h2-3,6-7,9-12,14,20,22H,4-5,8,13H2,1H3,(H,27,28).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 410.90 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4002320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).