1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid

C24H26N2O4 — CID 5004191

IUPAC1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cnc3ccccc3c2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C24H26N2O4/c1-29-18-10-11-22(30-2)19(14-18)23(26-12-6-5-9-21(26)24(27)28)17-13-16-7-3-4-8-20(16)25-15-17/h3-4,7-8,10-11,13-15,21,23H,5-6,9,12H2,1-2H3,(H,27,28)
InChIKeyANXDZZAUONZGLD-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.28
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid

1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 5004191) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID5004191
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cnc3ccccc3c2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C24H26N2O4/c1-29-18-10-11-22(30-2)19(14-18)23(26-12-6-5-9-21(26)24(27)28)17-13-16-7-3-4-8-20(16)25-15-17/h3-4,7-8,10-11,13-15,21,23H,5-6,9,12H2,1-2H3,(H,27,28)
InChIKeyANXDZZAUONZGLD-UHFFFAOYSA-N
XLogP4.28
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methoxyphenyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3908293
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3309289
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[naphthalen-1-yl(quinolin-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3945509
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(5-chloro-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5129881
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid (CID 5004191) is 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid is COc1ccc(OC)c(C(c2cnc3ccccc3c2)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is ANXDZZAUONZGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-29-18-10-11-22(30-2)19(14-18)23(26-12-6-5-9-21(26)24(27)28)17-13-16-7-3-4-8-20(16)25-15-17/h3-4,7-8,10-11,13-15,21,23H,5-6,9,12H2,1-2H3,(H,27,28).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5004191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).