1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C20H22N4O4 — CID 95207200

IUPAC1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1ccc2c(C)c(C(=O)N3CCC[C@@H](Cn4cc(C(=O)O)nn4)C3)oc2c1
InChIInChI=1S/C20H22N4O4/c1-12-5-6-15-13(2)18(28-17(15)8-12)19(25)23-7-3-4-14(9-23)10-24-11-16(20(26)27)21-22-24/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,26,27)/t14-/m1/s1
InChIKeyAMRIEXPQYSVAGA-CQSZACIVSA-N
MW382.42 g/mol
LogP2.89
Rot. Bonds4

About 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95207200) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID95207200
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1ccc2c(C)c(C(=O)N3CCC[C@@H](Cn4cc(C(=O)O)nn4)C3)oc2c1
InChIInChI=1S/C20H22N4O4/c1-12-5-6-15-13(2)18(28-17(15)8-12)19(25)23-7-3-4-14(9-23)10-24-11-16(20(26)27)21-22-24/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,26,27)/t14-/m1/s1
InChIKeyAMRIEXPQYSVAGA-CQSZACIVSA-N
XLogP2.89
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95121607
1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95206656
1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95124868
1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95229430
1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50950697
1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56723128
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
1-[[(3R)-1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95211600
1-[[1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56714482
[3-(methylaminomethyl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119398830

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95207200) is 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is Cc1ccc2c(C)c(C(=O)N3CCC[C@@H](Cn4cc(C(=O)O)nn4)C3)oc2c1.
What is the InChIKey of 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is AMRIEXPQYSVAGA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-12-5-6-15-13(2)18(28-17(15)8-12)19(25)23-7-3-4-14(9-23)10-24-11-16(20(26)27)21-22-24/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,26,27)/t14-/m1/s1.
What are the key properties of 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95207200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).