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

C22H28N2O5 — CID 5026300

IUPAC1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ncccc2C)N2CCCC(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-14-7-5-9-23-19(14)20(24-10-6-8-15(13-24)22(25)26)16-11-17(27-2)21(29-4)18(12-16)28-3/h5,7,9,11-12,15,20H,6,8,10,13H2,1-4H3,(H,25,26)
InChIKeyTUHPAYGBKMGEBA-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.30
Rot. Bonds7

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

1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 5026300) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID5026300
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ncccc2C)N2CCCC(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-14-7-5-9-23-19(14)20(24-10-6-8-15(13-24)22(25)26)16-11-17(27-2)21(29-4)18(12-16)28-3/h5,7,9,11-12,15,20H,6,8,10,13H2,1-4H3,(H,25,26)
InChIKeyTUHPAYGBKMGEBA-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

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

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Related Compounds

1-[(4-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3630163
1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664312
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3884139
1-[(3-methyl-2-pyridinyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3494421
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4566862
1-[(3-methyl-2-pyridinyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3631451
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-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3477056
1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3969691
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 5026300) is 1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(C(c2ncccc2C)N2CCCC(C(=O)O)C2)cc(OC)c1OC.
What is the InChIKey of 1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is TUHPAYGBKMGEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14-7-5-9-23-19(14)20(24-10-6-8-15(13-24)22(25)26)16-11-17(27-2)21(29-4)18(12-16)28-3/h5,7,9,11-12,15,20H,6,8,10,13H2,1-4H3,(H,25,26).
What are the key properties of 1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-methyl-2-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-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5026300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).