2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

C22H25N3O4 — CID 131938732

IUPAC2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCCC(CNC(=O)c3ccc4c(c3)CCO4)C2)n1
InChIInChI=1S/C22H25N3O4/c1-14-4-6-18(22(27)28)20(24-14)25-9-2-3-15(13-25)12-23-21(26)17-5-7-19-16(11-17)8-10-29-19/h4-7,11,15H,2-3,8-10,12-13H2,1H3,(H,23,26)(H,27,28)
InChIKeyIOWPACSRFPHXEL-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.67
Rot. Bonds5

About 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid (PubChem CID 131938732) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
PubChem CID131938732
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCCC(CNC(=O)c3ccc4c(c3)CCO4)C2)n1
InChIInChI=1S/C22H25N3O4/c1-14-4-6-18(22(27)28)20(24-14)25-9-2-3-15(13-25)12-23-21(26)17-5-7-19-16(11-17)8-10-29-19/h4-7,11,15H,2-3,8-10,12-13H2,1H3,(H,23,26)(H,27,28)
InChIKeyIOWPACSRFPHXEL-UHFFFAOYSA-N
XLogP2.67
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid with MolForge

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Related Compounds

N-[(4-hydroxycyclohexyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106124041
N-[[(3S)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methyl]benzamide
CID 99855098
N-[[(3S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 95215750
N-[[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 95215749
6-methyl-2-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboxylic acid
CID 55142313
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 38442601
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113275372
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
6-chloro-2-[3-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 55183258
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
N-(2-cyclopentyl-2-hydroxyethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 111426308
tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
CID 97172233

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid (CID 131938732) is 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2CCCC(CNC(=O)c3ccc4c(c3)CCO4)C2)n1.
What is the InChIKey of 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is IOWPACSRFPHXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14-4-6-18(22(27)28)20(24-14)25-9-2-3-15(13-25)12-23-21(26)17-5-7-19-16(11-17)8-10-29-19/h4-7,11,15H,2-3,8-10,12-13H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,3-dihydro-1-benzofuran-5-carbonylamino)methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 131938732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).