2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid

C23H24N4O6 — CID 139268945

IUPAC2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid
SMILESCOc1cccc(O[C@@H]2CC[C@@H](CO)N(C(=O)c3ccccc3-n3nccn3)C2)c1C(=O)O
InChIInChI=1S/C23H24N4O6/c1-32-19-7-4-8-20(21(19)23(30)31)33-16-10-9-15(14-28)26(13-16)22(29)17-5-2-3-6-18(17)27-24-11-12-25-27/h2-8,11-12,15-16,28H,9-10,13-14H2,1H3,(H,30,31)/t15-,16+/m0/s1
InChIKeyAUGFQSAHRKCKOE-JKSUJKDBSA-N
MW452.47 g/mol
LogP2.02
Rot. Bonds7

About 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid

2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid (PubChem CID 139268945) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid
PubChem CID139268945
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Name2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid
SMILESCOc1cccc(O[C@@H]2CC[C@@H](CO)N(C(=O)c3ccccc3-n3nccn3)C2)c1C(=O)O
InChIInChI=1S/C23H24N4O6/c1-32-19-7-4-8-20(21(19)23(30)31)33-16-10-9-15(14-28)26(13-16)22(29)17-5-2-3-6-18(17)27-24-11-12-25-27/h2-8,11-12,15-16,28H,9-10,13-14H2,1H3,(H,30,31)/t15-,16+/m0/s1
InChIKeyAUGFQSAHRKCKOE-JKSUJKDBSA-N
XLogP2.02
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5R)-5-(2-bromo-3-methoxyphenoxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121267920
[(2R)-5-(1,3-benzoxazol-4-yloxy)-2-ethylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 143981173
[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055132
[(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86281703
[(2R)-5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 144739519
methyl 4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 123392683
methyl 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 90241857
ethane;methyl 4-methyl-2-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144739570
ethyl 4-ethoxy-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 122630451
[(2R,5R)-2-methyl-5-([1,3]oxazolo[5,4-b]pyridin-7-yloxy)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121439354
[(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212674
[(2R,5R)-2-methyl-5-(6-methylquinolin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212053

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid?
The IUPAC name of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid (CID 139268945) is 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid.
What is the SMILES notation for 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid?
The canonical SMILES for 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid is COc1cccc(O[C@@H]2CC[C@@H](CO)N(C(=O)c3ccccc3-n3nccn3)C2)c1C(=O)O.
What is the InChIKey of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid?
The InChIKey is AUGFQSAHRKCKOE-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-32-19-7-4-8-20(21(19)23(30)31)33-16-10-9-15(14-28)26(13-16)22(29)17-5-2-3-6-18(17)27-24-11-12-25-27/h2-8,11-12,15-16,28H,9-10,13-14H2,1H3,(H,30,31)/t15-,16+/m0/s1.
What are the key properties of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid?
2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid has a molecular weight of 452.47 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-6-methoxybenzoic acid is sourced from PubChem (CID 139268945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).