1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

C22H28N2O5 — CID 3664312

IUPAC1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ccncc2C)N2CCCC(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-14-12-23-8-7-17(14)20(24-9-5-6-15(13-24)22(25)26)16-10-18(27-2)21(29-4)19(11-16)28-3/h7-8,10-12,15,20H,5-6,9,13H2,1-4H3,(H,25,26)
InChIKeyAPAWKRRCSUXBHR-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.30
Rot. Bonds7

About 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3664312) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3664312
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ccncc2C)N2CCCC(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-14-12-23-8-7-17(14)20(24-9-5-6-15(13-24)22(25)26)16-10-18(27-2)21(29-4)19(11-16)28-3/h7-8,10-12,15,20H,5-6,9,13H2,1-4H3,(H,25,26)
InChIKeyAPAWKRRCSUXBHR-UHFFFAOYSA-N
XLogP3.30
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3402819
1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5026300
1-[(5-fluoro-2-methoxyphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 3942168
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4566862
1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3521206
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3561730
1-[(5-chloro-2-methoxyphenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3936362
1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 5042506
1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3664312) is 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(C(c2ccncc2C)N2CCCC(C(=O)O)C2)cc(OC)c1OC.
What is the InChIKey of 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is APAWKRRCSUXBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14-12-23-8-7-17(14)20(24-9-5-6-15(13-24)22(25)26)16-10-18(27-2)21(29-4)19(11-16)28-3/h7-8,10-12,15,20H,5-6,9,13H2,1-4H3,(H,25,26).
What are the key properties of 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3664312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).