(3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C17H23N3O3 — CID 163310919

IUPAC(3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(c2cc(C)c(C#N)c(C)n2)CC[C@@H]1O
InChIInChI=1S/C17H23N3O3/c1-4-6-17(16(22)23)10-20(7-5-14(17)21)15-8-11(2)13(9-18)12(3)19-15/h8,14,21H,4-7,10H2,1-3H3,(H,22,23)/t14-,17+/m0/s1
InChIKeyYTPXSNCZVSURIC-WMLDXEAASA-N
MW317.39 g/mol
LogP2.01
Rot. Bonds4

About (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 163310919) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID163310919
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(c2cc(C)c(C#N)c(C)n2)CC[C@@H]1O
InChIInChI=1S/C17H23N3O3/c1-4-6-17(16(22)23)10-20(7-5-14(17)21)15-8-11(2)13(9-18)12(3)19-15/h8,14,21H,4-7,10H2,1-3H3,(H,22,23)/t14-,17+/m0/s1
InChIKeyYTPXSNCZVSURIC-WMLDXEAASA-N
XLogP2.01
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
CID 135090319
(3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72937360
(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 135106797
(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163316107
6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 163309725
6-(4-benzoylpiperazin-1-yl)-2,4-dimethylpyridine-3-carbonitrile
CID 162637403
(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(7-methoxy-4-methylquinolin-2-yl)piperidine-3-carboxylic acid
CID 137340252
(3R,4R)-1-(4,6-dimethyl-2-pyridinyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166614630
(3S,4R)-3-(hydroxymethyl)-1-(4-methylquinolin-2-yl)-3-propylpiperidin-4-ol
CID 155496224
(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 163311296
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 164694232
6-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 164698975

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 163310919) is (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(c2cc(C)c(C#N)c(C)n2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is YTPXSNCZVSURIC-WMLDXEAASA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-6-17(16(22)23)10-20(7-5-14(17)21)15-8-11(2)13(9-18)12(3)19-15/h8,14,21H,4-7,10H2,1-3H3,(H,22,23)/t14-,17+/m0/s1.
What are the key properties of (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163310919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).