(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol

C25H35NO3 — CID 67190101

IUPAC(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
SMILESCOCCCC[C@@](O)(c1cccc(C)c1Oc1ccccc1C)[C@@H]1CCCNC1
InChIInChI=1S/C25H35NO3/c1-19-10-4-5-14-23(19)29-24-20(2)11-8-13-22(24)25(27,15-6-7-17-28-3)21-12-9-16-26-18-21/h4-5,8,10-11,13-14,21,26-27H,6-7,9,12,15-18H2,1-3H3/t21-,25+/m1/s1
InChIKeyWHAORJPWTUXDMX-BWKNWUBXSA-N
MW397.56 g/mol
LogP5.10
Rot. Bonds9

About (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol

(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol (PubChem CID 67190101) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol.

Molecular Properties

Compound Name(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
PubChem CID67190101
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
SMILESCOCCCC[C@@](O)(c1cccc(C)c1Oc1ccccc1C)[C@@H]1CCCNC1
InChIInChI=1S/C25H35NO3/c1-19-10-4-5-14-23(19)29-24-20(2)11-8-13-22(24)25(27,15-6-7-17-28-3)21-12-9-16-26-18-21/h4-5,8,10-11,13-14,21,26-27H,6-7,9,12,15-18H2,1-3H3/t21-,25+/m1/s1
InChIKeyWHAORJPWTUXDMX-BWKNWUBXSA-N
XLogP5.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol;(1S)-5-methoxy-1-[5-methyl-2-(4-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 162263119
(1S)-1-(2-fluoro-3-methylphenyl)-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67193967
(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191338
(1S)-1-[2-(5-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 162119825
1-[2-(2-cyclopropylethoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67194013
1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 68849093
(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol
CID 68992484
(1S)-1-[2-(2-chlorophenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 141142747
(1S)-5-methoxy-1-piperidin-3-yl-1-(2-trimethylsilyl-1-benzothiophen-4-yl)pentan-1-ol
CID 67189286
(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191148
(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-[2-[3-(trifluoromethyl)phenyl]phenyl]pentan-1-ol
CID 71163984
(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 59382913

Frequently Asked Questions

What is the IUPAC name of (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol?
The IUPAC name of (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol (CID 67190101) is (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol.
What is the SMILES notation for (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol?
The canonical SMILES for (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol is COCCCC[C@@](O)(c1cccc(C)c1Oc1ccccc1C)[C@@H]1CCCNC1.
What is the InChIKey of (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol?
The InChIKey is WHAORJPWTUXDMX-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H35NO3/c1-19-10-4-5-14-23(19)29-24-20(2)11-8-13-22(24)25(27,15-6-7-17-28-3)21-12-9-16-26-18-21/h4-5,8,10-11,13-14,21,26-27H,6-7,9,12,15-18H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol?
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol has a molecular weight of 397.56 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol is sourced from PubChem (CID 67190101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).