5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid

C13H23N5O3 — CID 163305029

IUPAC5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCOC1(CN(C)C)CCN(c2nc(C(=O)O)nn2C)CC1
InChIInChI=1S/C13H23N5O3/c1-16(2)9-13(21-4)5-7-18(8-6-13)12-14-10(11(19)20)15-17(12)3/h5-9H2,1-4H3,(H,19,20)
InChIKeyGQKLNGKUIHMFCN-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.06
Rot. Bonds5

About 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid

5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 163305029) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID163305029
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCOC1(CN(C)C)CCN(c2nc(C(=O)O)nn2C)CC1
InChIInChI=1S/C13H23N5O3/c1-16(2)9-13(21-4)5-7-18(8-6-13)12-14-10(11(19)20)15-17(12)3/h5-9H2,1-4H3,(H,19,20)
InChIKeyGQKLNGKUIHMFCN-UHFFFAOYSA-N
XLogP0.06
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carboxylic acid
CID 141406585
1-(1-methoxycyclobutyl)-N,N-dimethylmethanamine
CID 178173198
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 164691194
1-methyl-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-yl-1,2,4-triazole-3-carboxylic acid
CID 163306903
1-methyl-5-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1,2,4-triazole-3-carboxylic acid
CID 146046162
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 162633633
6-[[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 163316894
5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 163318137
5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate
CID 110204615
1-(2,5-dimethylpyrazol-3-yl)-3-(1-methoxycyclobutyl)propan-2-one
CID 103558858
1-[1-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-4-methoxypiperidin-4-yl]-N,N-dimethylmethanamine
CID 162637175
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 163318056

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid (CID 163305029) is 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid is COC1(CN(C)C)CCN(c2nc(C(=O)O)nn2C)CC1.
What is the InChIKey of 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is GQKLNGKUIHMFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-16(2)9-13(21-4)5-7-18(8-6-13)12-14-10(11(19)20)15-17(12)3/h5-9H2,1-4H3,(H,19,20).
What are the key properties of 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 163305029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).