1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione

C20H22N2O3 — CID 95477017

IUPAC1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC[C@@H]1CCc1cccc(O)c1)c1cccnc1
InChIInChI=1S/C20H22N2O3/c23-18-8-3-5-15(13-18)9-10-17-7-1-2-12-22(17)20(25)19(24)16-6-4-11-21-14-16/h3-6,8,11,13-14,17,23H,1-2,7,9-10,12H2/t17-/m1/s1
InChIKeyRWGBBDIPKTZFAC-QGZVFWFLSA-N
MW338.41 g/mol
LogP2.98
Rot. Bonds5

About 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione

1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione (PubChem CID 95477017) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
PubChem CID95477017
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC[C@@H]1CCc1cccc(O)c1)c1cccnc1
InChIInChI=1S/C20H22N2O3/c23-18-8-3-5-15(13-18)9-10-17-7-1-2-12-22(17)20(25)19(24)16-6-4-11-21-14-16/h3-6,8,11,13-14,17,23H,1-2,7,9-10,12H2/t17-/m1/s1
InChIKeyRWGBBDIPKTZFAC-QGZVFWFLSA-N
XLogP2.98
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
CID 86285047
(2-amino-4-pyridinyl)-[2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methanone
CID 70737293
1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 46988256
N-(2-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carboxamide
CID 56882244
[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110103609
1-[2-[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 95550989
[2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 70786804
[2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 131919452
3-[1-(pyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62215598
3-[2-(1-methylpyrrolidin-2-yl)ethyl]phenol
CID 84673587
N-(4-methoxyphenyl)-2-(2-pyridin-3-ylethyl)piperidine-1-carboxamide
CID 161443494
[2-[2-[6-(methylamino)-2-pyridinyl]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110094495

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
The IUPAC name of 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione (CID 95477017) is 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
The canonical SMILES for 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione is O=C(C(=O)N1CCCC[C@@H]1CCc1cccc(O)c1)c1cccnc1.
What is the InChIKey of 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
The InChIKey is RWGBBDIPKTZFAC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-18-8-3-5-15(13-18)9-10-17-7-1-2-12-22(17)20(25)19(24)16-6-4-11-21-14-16/h3-6,8,11,13-14,17,23H,1-2,7,9-10,12H2/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione has a molecular weight of 338.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione is sourced from PubChem (CID 95477017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).