1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one

C25H38N2O3 — CID 125023527

IUPAC1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H38N2O3/c1-2-3-6-14-23(28)27-18-11-15-25(20-27,21-30-22-12-7-4-8-13-22)19-24(29)26-16-9-5-10-17-26/h4,7-8,12-13H,2-3,5-6,9-11,14-21H2,1H3/t25-/m1/s1
InChIKeyYYXVJHBCDFAMKT-RUZDIDTESA-N
MW414.59 g/mol
LogP4.66
Rot. Bonds9

About 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one

1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one (PubChem CID 125023527) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
PubChem CID125023527
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H38N2O3/c1-2-3-6-14-23(28)27-18-11-15-25(20-27,21-30-22-12-7-4-8-13-22)19-24(29)26-16-9-5-10-17-26/h4,7-8,12-13H,2-3,5-6,9-11,14-21H2,1H3/t25-/m1/s1
InChIKeyYYXVJHBCDFAMKT-RUZDIDTESA-N
XLogP4.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
3-methyl-1-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 124945844
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one
CID 125017275
1-[4-[(4-fluorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 110081062
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124983058
3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 125010904
(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125015134
2-[3-(phenoxymethyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081457
(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124966274
2-[1-(4-ethylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081467

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one (CID 125023527) is 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCCCC2)C1.
What is the InChIKey of 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one?
The InChIKey is YYXVJHBCDFAMKT-RUZDIDTESA-N. The full InChI is InChI=1S/C25H38N2O3/c1-2-3-6-14-23(28)27-18-11-15-25(20-27,21-30-22-12-7-4-8-13-22)19-24(29)26-16-9-5-10-17-26/h4,7-8,12-13H,2-3,5-6,9-11,14-21H2,1H3/t25-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one?
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one has a molecular weight of 414.59 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 125023527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).