1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid

C22H28N2O5 — CID 4309565

IUPAC1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(Cc2ccccn2)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-27-19-12-16(13-20(28-2)21(19)29-3)18(14-17-6-4-5-9-23-17)24-10-7-15(8-11-24)22(25)26/h4-6,9,12-13,15,18H,7-8,10-11,14H2,1-3H3,(H,25,26)
InChIKeyRINDBYCQUMOFKZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.19
Rot. Bonds8

About 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid

1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid (PubChem CID 4309565) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
PubChem CID4309565
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(Cc2ccccn2)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-27-19-12-16(13-20(28-2)21(19)29-3)18(14-17-6-4-5-9-23-17)24-10-7-15(8-11-24)22(25)26/h4-6,9,12-13,15,18H,7-8,10-11,14H2,1-3H3,(H,25,26)
InChIKeyRINDBYCQUMOFKZ-UHFFFAOYSA-N
XLogP3.19
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid
CID 5238875
1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 3327473
1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309568
1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3995629
1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 5175669
1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 5013701
1-[(2,3-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3949062
1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4039346
1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 4540367
1-[(2,6-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3948201
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[1-(5-bromo-2-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 5236155

Frequently Asked Questions

What is the IUPAC name of 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid (CID 4309565) is 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid is COc1cc(C(Cc2ccccn2)N2CCC(C(=O)O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid?
The InChIKey is RINDBYCQUMOFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-27-19-12-16(13-20(28-2)21(19)29-3)18(14-17-6-4-5-9-23-17)24-10-7-15(8-11-24)22(25)26/h4-6,9,12-13,15,18H,7-8,10-11,14H2,1-3H3,(H,25,26).
What are the key properties of 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid?
1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4309565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).