(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde

C26H34ClNO4 — CID 87648181

IUPAC(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
SMILESCCc1cccc(Oc2c(Cl)cccc2[C@](O)(CCCCOC)[C@@H]2CCCN(C=O)C2)c1
InChIInChI=1S/C26H34ClNO4/c1-3-20-9-6-11-22(17-20)32-25-23(12-7-13-24(25)27)26(30,14-4-5-16-31-2)21-10-8-15-28(18-21)19-29/h6-7,9,11-13,17,19,21,30H,3-5,8,10,14-16,18H2,1-2H3/t21-,26+/m1/s1
InChIKeyOAFLHRYSOHBCOW-RLWLMLJZSA-N
MW460.01 g/mol
LogP5.57
Rot. Bonds11

About (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde

(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde (PubChem CID 87648181) has the molecular formula C26H34ClNO4 and a molecular weight of 460.01 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
PubChem CID87648181
Molecular FormulaC26H34ClNO4
Molecular Weight460.01 g/mol
Exact Mass459.22
IUPAC Name(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
SMILESCCc1cccc(Oc2c(Cl)cccc2[C@](O)(CCCCOC)[C@@H]2CCCN(C=O)C2)c1
InChIInChI=1S/C26H34ClNO4/c1-3-20-9-6-11-22(17-20)32-25-23(12-7-13-24(25)27)26(30,14-4-5-16-31-2)21-10-8-15-28(18-21)19-29/h6-7,9,11-13,17,19,21,30H,3-5,8,10,14-16,18H2,1-2H3/t21-,26+/m1/s1
InChIKeyOAFLHRYSOHBCOW-RLWLMLJZSA-N
XLogP5.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.01
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 143558324
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
CID 59333007
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
CID 143558326
2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 87732297
[3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone
CID 68517280
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 59383037
(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87648135
(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 24804835
[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68993332
(3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68990091
methyl N-[(4S)-4-[1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 25055619

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The IUPAC name of (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde (CID 87648181) is (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde.
What is the SMILES notation for (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The canonical SMILES for (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde is CCc1cccc(Oc2c(Cl)cccc2[C@](O)(CCCCOC)[C@@H]2CCCN(C=O)C2)c1.
What is the InChIKey of (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The InChIKey is OAFLHRYSOHBCOW-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H34ClNO4/c1-3-20-9-6-11-22(17-20)32-25-23(12-7-13-24(25)27)26(30,14-4-5-16-31-2)21-10-8-15-28(18-21)19-29/h6-7,9,11-13,17,19,21,30H,3-5,8,10,14-16,18H2,1-2H3/t21-,26+/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde has a molecular weight of 460.01 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 87648181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).