1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid

C21H26N2O4 — CID 3969691

IUPAC1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cccc(C)n2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C21H26N2O4/c1-14-6-4-8-17(22-14)20(23-11-5-7-16(13-23)21(24)25)15-9-10-18(26-2)19(12-15)27-3/h4,6,8-10,12,16,20H,5,7,11,13H2,1-3H3,(H,24,25)
InChIKeyGFGHQUMIQMUGQO-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.29
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid

1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3969691) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
PubChem CID3969691
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cccc(C)n2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C21H26N2O4/c1-14-6-4-8-17(22-14)20(23-11-5-7-16(13-23)21(24)25)15-9-10-18(26-2)19(12-15)27-3/h4,6,8-10,12,16,20H,5,7,11,13H2,1-3H3,(H,24,25)
InChIKeyGFGHQUMIQMUGQO-UHFFFAOYSA-N
XLogP3.29
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 4983234
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3665423
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365
1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4991113
1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3329137
1-[1-(6-methyl-2-pyridinyl)propyl]piperidine-3-carboxylic acid
CID 4677151
1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3579237
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4014045
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid (CID 3969691) is 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2cccc(C)n2)N2CCCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is GFGHQUMIQMUGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-6-4-8-17(22-14)20(23-11-5-7-16(13-23)21(24)25)15-9-10-18(26-2)19(12-15)27-3/h4,6,8-10,12,16,20H,5,7,11,13H2,1-3H3,(H,24,25).
What are the key properties of 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3969691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).