methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate

C22H26ClNO4 — CID 69323149

IUPACmethyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCC(O)(C#Cc3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C22H26ClNO4/c1-28-21(26)18-7-5-17(6-8-18)20(25)24-13-11-22(27,12-14-24)10-9-16-3-2-4-19(23)15-16/h2-4,15,17-18,27H,5-8,11-14H2,1H3
InChIKeyOADMAPUHUURVFA-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.02
Rot. Bonds2

About methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate

methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate (PubChem CID 69323149) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate
PubChem CID69323149
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Namemethyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCC(O)(C#Cc3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C22H26ClNO4/c1-28-21(26)18-7-5-17(6-8-18)20(25)24-13-11-22(27,12-14-24)10-9-16-3-2-4-19(23)15-16/h2-4,15,17-18,27H,5-8,11-14H2,1H3
InChIKeyOADMAPUHUURVFA-UHFFFAOYSA-N
XLogP3.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.02
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

methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11961000
tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11960999
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 69322193
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476
(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone
CID 69320642
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116
(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxamide
CID 91479889
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 69317274
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol
CID 59830226
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 69317019
4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol
CID 87781928

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate (CID 69323149) is methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N2CCC(O)(C#Cc3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is OADMAPUHUURVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-28-21(26)18-7-5-17(6-8-18)20(25)24-13-11-22(27,12-14-24)10-9-16-3-2-4-19(23)15-16/h2-4,15,17-18,27H,5-8,11-14H2,1H3.
What are the key properties of methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate?
methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 69323149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).