1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one

C26H39ClN2O3 — CID 125017401

IUPAC1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C26H39ClN2O3/c1-3-4-6-10-24(30)29-16-9-13-26(19-29,18-25(31)28-14-7-5-8-15-28)20-32-22-11-12-23(27)21(2)17-22/h11-12,17H,3-10,13-16,18-20H2,1-2H3/t26-/m1/s1
InChIKeyXHEYTHUSCAWZLF-AREMUKBSSA-N
MW463.06 g/mol
LogP5.62
Rot. Bonds9

About 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one

1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one (PubChem CID 125017401) has the molecular formula C26H39ClN2O3 and a molecular weight of 463.06 g/mol. Its IUPAC name is 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
PubChem CID125017401
Molecular FormulaC26H39ClN2O3
Molecular Weight463.06 g/mol
Exact Mass462.26
IUPAC Name1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C26H39ClN2O3/c1-3-4-6-10-24(30)29-16-9-13-26(19-29,18-25(31)28-14-7-5-8-15-28)20-32-22-11-12-23(27)21(2)17-22/h11-12,17H,3-10,13-16,18-20H2,1-2H3/t26-/m1/s1
InChIKeyXHEYTHUSCAWZLF-AREMUKBSSA-N
XLogP5.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.06
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 125023527
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959001
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963761
1-[4-[(4-fluorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 110081062
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124979940
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one
CID 125017275
2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080555

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one (CID 125017401) is 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1.
What is the InChIKey of 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one?
The InChIKey is XHEYTHUSCAWZLF-AREMUKBSSA-N. The full InChI is InChI=1S/C26H39ClN2O3/c1-3-4-6-10-24(30)29-16-9-13-26(19-29,18-25(31)28-14-7-5-8-15-28)20-32-22-11-12-23(27)21(2)17-22/h11-12,17H,3-10,13-16,18-20H2,1-2H3/t26-/m1/s1.
What are the key properties of 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one?
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one has a molecular weight of 463.06 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 125017401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).