[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone

C22H22ClNO4 — CID 69317019

IUPAC[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC(O)(C#Cc3cccc(Cl)c3)C2)c1OC
InChIInChI=1S/C22H22ClNO4/c1-27-19-9-4-8-18(20(19)28-2)21(25)24-13-5-11-22(26,15-24)12-10-16-6-3-7-17(23)14-16/h3-4,6-9,14,26H,5,11,13,15H2,1-2H3
InChIKeyVOPVOGXIFREZIS-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.38
Rot. Bonds3

About [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone

[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 69317019) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID69317019
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC(O)(C#Cc3cccc(Cl)c3)C2)c1OC
InChIInChI=1S/C22H22ClNO4/c1-27-19-9-4-8-18(20(19)28-2)21(25)24-13-5-11-22(26,15-24)12-10-16-6-3-7-17(23)14-16/h3-4,6-9,14,26H,5,11,13,15H2,1-2H3
InChIKeyVOPVOGXIFREZIS-UHFFFAOYSA-N
XLogP3.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 69317274
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 69316749
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 69318133
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 69322193
(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56901790
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 135093819
(3S)-1-(4-chloro-2-methoxybenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 129485552
methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 69323149
(3-fluoro-2-methoxyphenyl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56905075
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433253
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone (CID 69317019) is [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)N2CCCC(O)(C#Cc3cccc(Cl)c3)C2)c1OC.
What is the InChIKey of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is VOPVOGXIFREZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-27-19-9-4-8-18(20(19)28-2)21(25)24-13-5-11-22(26,15-24)12-10-16-6-3-7-17(23)14-16/h3-4,6-9,14,26H,5,11,13,15H2,1-2H3.
What are the key properties of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 399.87 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 69317019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).