1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone

C26H34ClNO4 — CID 145491031

IUPAC1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1c(C)cccc1Cl)[C@@H]1CCCN(C(C)=O)C1
InChIInChI=1S/C26H34ClNO4/c1-19-10-8-13-23(27)25(19)32-24-14-5-4-12-22(24)26(30,15-6-7-17-31-3)21-11-9-16-28(18-21)20(2)29/h4-5,8,10,12-14,21,30H,6-7,9,11,15-18H2,1-3H3/t21-,26+/m1/s1
InChIKeyBPAPPVQYWYXCNF-RLWLMLJZSA-N
MW460.01 g/mol
LogP5.70
Rot. Bonds9

About 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone

1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone (PubChem CID 145491031) has the molecular formula C26H34ClNO4 and a molecular weight of 460.01 g/mol. Its IUPAC name is 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
PubChem CID145491031
Molecular FormulaC26H34ClNO4
Molecular Weight460.01 g/mol
Exact Mass459.22
IUPAC Name1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1c(C)cccc1Cl)[C@@H]1CCCN(C(C)=O)C1
InChIInChI=1S/C26H34ClNO4/c1-19-10-8-13-23(27)25(19)32-24-14-5-4-12-22(24)26(30,15-6-7-17-31-3)21-11-9-16-28(18-21)20(2)29/h4-5,8,10,12-14,21,30H,6-7,9,11,15-18H2,1-3H3/t21-,26+/m1/s1
InChIKeyBPAPPVQYWYXCNF-RLWLMLJZSA-N
XLogP5.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.01
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
CID 67192984
4-amino-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]butan-1-one
CID 59620446
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
(3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191381
(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67194459
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 59383037
[(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone
CID 68991861
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989146
(3-amino-4-hydroxypyrrolidin-1-yl)-[3-[1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991737
methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 69173756
(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 24804835

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone (CID 145491031) is 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone is COCCCC[C@@](O)(c1ccccc1Oc1c(C)cccc1Cl)[C@@H]1CCCN(C(C)=O)C1.
What is the InChIKey of 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone?
The InChIKey is BPAPPVQYWYXCNF-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H34ClNO4/c1-19-10-8-13-23(27)25(19)32-24-14-5-4-12-22(24)26(30,15-6-7-17-31-3)21-11-9-16-28(18-21)20(2)29/h4-5,8,10,12-14,21,30H,6-7,9,11,15-18H2,1-3H3/t21-,26+/m1/s1.
What are the key properties of 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone?
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone has a molecular weight of 460.01 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 145491031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).