(3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid

C21H27N3O7 — CID 166598864

IUPAC(3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(C(=O)c3nc(C)[nH]c3C)CC[C@@H]2O)c1.O=CO
InChIInChI=1S/C20H25N3O5.CH2O2/c1-12-17(22-13(2)21-12)18(25)23-8-7-16(24)20(11-23,19(26)27)10-14-5-4-6-15(9-14)28-3;2-1-3/h4-6,9,16,24H,7-8,10-11H2,1-3H3,(H,21,22)(H,26,27);1H,(H,2,3)/t16-,20+;/m0./s1
InChIKeyYRADAYKHCZBUCS-VASSOYJASA-N
MW433.46 g/mol
LogP1.26
Rot. Bonds5

About (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid

(3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid (PubChem CID 166598864) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid
PubChem CID166598864
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(C(=O)c3nc(C)[nH]c3C)CC[C@@H]2O)c1.O=CO
InChIInChI=1S/C20H25N3O5.CH2O2/c1-12-17(22-13(2)21-12)18(25)23-8-7-16(24)20(11-23,19(26)27)10-14-5-4-6-15(9-14)28-3;2-1-3/h4-6,9,16,24H,7-8,10-11H2,1-3H3,(H,21,22)(H,26,27);1H,(H,2,3)/t16-,20+;/m0./s1
InChIKeyYRADAYKHCZBUCS-VASSOYJASA-N
XLogP1.26
TPSA153.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166614694
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171710503
(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164698646
(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 164698328
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164695824
(3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164696807
(3R,4R)-1-(6-aminopyridine-2-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322666
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4R)-1-[6-(dimethylcarbamoyl)-2-pyridinyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 165426762
(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 164699824
(3R,4R)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164695836
(3R,4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164690546

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid (CID 166598864) is (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid is COc1cccc(C[C@@]2(C(=O)O)CN(C(=O)c3nc(C)[nH]c3C)CC[C@@H]2O)c1.O=CO.
What is the InChIKey of (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid?
The InChIKey is YRADAYKHCZBUCS-VASSOYJASA-N. The full InChI is InChI=1S/C20H25N3O5.CH2O2/c1-12-17(22-13(2)21-12)18(25)23-8-7-16(24)20(11-23,19(26)27)10-14-5-4-6-15(9-14)28-3;2-1-3/h4-6,9,16,24H,7-8,10-11H2,1-3H3,(H,21,22)(H,26,27);1H,(H,2,3)/t16-,20+;/m0./s1.
What are the key properties of (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid?
(3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid has a molecular weight of 433.46 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 166598864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).