4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid

C16H25N3O4S — CID 134073770

IUPAC4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid
SMILESCCCS(=O)(=O)N1CCC(N(C)Cc2cccnc2)CC1C(=O)O
InChIInChI=1S/C16H25N3O4S/c1-3-9-24(22,23)19-8-6-14(10-15(19)16(20)21)18(2)12-13-5-4-7-17-11-13/h4-5,7,11,14-15H,3,6,8-10,12H2,1-2H3,(H,20,21)
InChIKeyQHOQJJKLGMLIND-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.17
Rot. Bonds7

About 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid

4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid (PubChem CID 134073770) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid
PubChem CID134073770
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid
SMILESCCCS(=O)(=O)N1CCC(N(C)Cc2cccnc2)CC1C(=O)O
InChIInChI=1S/C16H25N3O4S/c1-3-9-24(22,23)19-8-6-14(10-15(19)16(20)21)18(2)12-13-5-4-7-17-11-13/h4-5,7,11,14-15H,3,6,8-10,12H2,1-2H3,(H,20,21)
InChIKeyQHOQJJKLGMLIND-UHFFFAOYSA-N
XLogP1.17
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-1-[(5-methylfuran-2-yl)methyl]-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid
CID 97415912
4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 131657853
(2R,4S)-4-[methyl(pyridin-3-ylmethyl)amino]-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 124521604
1-[methyl(pyridin-3-ylmethyl)sulfamoyl]piperidine-2-carboxylic acid
CID 60857794
1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 171688622
1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155856159
(2R)-1-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922741
1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 171687944
2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid
CID 63068622
2-[3-[methyl(pyridin-3-ylmethyl)amino]cyclopentyl]-2,2-diphenylacetamide
CID 70303251
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid (CID 134073770) is 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid is CCCS(=O)(=O)N1CCC(N(C)Cc2cccnc2)CC1C(=O)O.
What is the InChIKey of 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid?
The InChIKey is QHOQJJKLGMLIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-3-9-24(22,23)19-8-6-14(10-15(19)16(20)21)18(2)12-13-5-4-7-17-11-13/h4-5,7,11,14-15H,3,6,8-10,12H2,1-2H3,(H,20,21).
What are the key properties of 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid?
4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 134073770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).