1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C22H28N2O5 — CID 3966294

IUPAC1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(C)cn2)N2CCCCC2C(=O)O)c(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-14-8-10-16(23-13-14)19(24-12-6-5-7-17(24)22(25)26)15-9-11-18(27-2)21(29-4)20(15)28-3/h8-11,13,17,19H,5-7,12H2,1-4H3,(H,25,26)
InChIKeyKPFHPKNSJAGLAG-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.44
Rot. Bonds7

About 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3966294) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3966294
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(C)cn2)N2CCCCC2C(=O)O)c(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-14-8-10-16(23-13-14)19(24-12-6-5-7-17(24)22(25)26)15-9-11-18(27-2)21(29-4)20(15)28-3/h8-11,13,17,19H,5-7,12H2,1-4H3,(H,25,26)
InChIKeyKPFHPKNSJAGLAG-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3350055
1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3899161
1-[(2-bromophenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4527741
1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442672
1-[(5-methyl-2-pyridinyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5227467
1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3970544
1-[1-(5-methyl-2-pyridinyl)propyl]piperidine-2-carboxylic acid
CID 5233551
1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4036700
1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4041032
1-[(3-methyl-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 4599942
1-[1-(2,3,4-trimethoxyphenyl)pentyl]pyrrolidine-2-carboxylic acid
CID 3970545
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4311500

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3966294) is 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2ccc(C)cn2)N2CCCCC2C(=O)O)c(OC)c1OC.
What is the InChIKey of 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is KPFHPKNSJAGLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14-8-10-16(23-13-14)19(24-12-6-5-7-17(24)22(25)26)15-9-11-18(27-2)21(29-4)20(15)28-3/h8-11,13,17,19H,5-7,12H2,1-4H3,(H,25,26).
What are the key properties of 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3966294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).