1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid

C17H19N5O3 — CID 167889520

IUPAC1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCN(C(=O)N3Cc4ccccc4C3)CC2)nn1
InChIInChI=1S/C17H19N5O3/c23-16(24)15-11-22(19-18-15)14-5-7-20(8-6-14)17(25)21-9-12-3-1-2-4-13(12)10-21/h1-4,11,14H,5-10H2,(H,23,24)
InChIKeyJOQFKEDHWNNPGJ-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.75
Rot. Bonds2

About 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid

1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid (PubChem CID 167889520) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid
PubChem CID167889520
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCN(C(=O)N3Cc4ccccc4C3)CC2)nn1
InChIInChI=1S/C17H19N5O3/c23-16(24)15-11-22(19-18-15)14-5-7-20(8-6-14)17(25)21-9-12-3-1-2-4-13(12)10-21/h1-4,11,14H,5-10H2,(H,23,24)
InChIKeyJOQFKEDHWNNPGJ-UHFFFAOYSA-N
XLogP1.75
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-aminopiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311493
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
N-hydroxy-1-[1-(4-phenylbenzoyl)piperidin-4-yl]triazole-4-carboxamide
CID 171348403
1-[3-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutyl]triazole-4-carboxylic acid
CID 167912272
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129494797
(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119876922
1-[(3R)-1-cyclobutylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129493827
(4-phenylpiperidin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119703030
1-[1-[(2R)-pyrrolidine-2-carbonyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 104901262
1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid
CID 154744260

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid (CID 167889520) is 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CCN(C(=O)N3Cc4ccccc4C3)CC2)nn1.
What is the InChIKey of 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid?
The InChIKey is JOQFKEDHWNNPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-16(24)15-11-22(19-18-15)14-5-7-20(8-6-14)17(25)21-9-12-3-1-2-4-13(12)10-21/h1-4,11,14H,5-10H2,(H,23,24).
What are the key properties of 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid?
1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 167889520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).