(3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C26H40ClN3O3 — CID 138685640

IUPAC(3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(COc2ccc(Cl)cc2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H40ClN3O3/c1-18(2)15-23-25(31)30(14-11-28-23)24(16-19(3)4)26(32)29-12-9-20(10-13-29)17-33-22-7-5-21(27)6-8-22/h5-8,18-20,23-24,28H,9-17H2,1-4H3/t23-,24?/m0/s1
InChIKeyCTPOJSRKZJADIH-UXMRNZNESA-N
MW478.08 g/mol
LogP4.22
Rot. Bonds9

About (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685640) has the molecular formula C26H40ClN3O3 and a molecular weight of 478.08 g/mol. Its IUPAC name is (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685640
Molecular FormulaC26H40ClN3O3
Molecular Weight478.08 g/mol
Exact Mass477.28
IUPAC Name(3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(COc2ccc(Cl)cc2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H40ClN3O3/c1-18(2)15-23-25(31)30(14-11-28-23)24(16-19(3)4)26(32)29-12-9-20(10-13-29)17-33-22-7-5-21(27)6-8-22/h5-8,18-20,23-24,28H,9-17H2,1-4H3/t23-,24?/m0/s1
InChIKeyCTPOJSRKZJADIH-UXMRNZNESA-N
XLogP4.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.08
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-[4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzamide
CID 138685600
(3S)-1-[4-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685832
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685836
N-[2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 138685565
N-(3-methylbutan-2-yl)-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685933
[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate
CID 138685881
(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685320
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(4-methylpentan-2-yl)acetamide
CID 138685787
N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)acetamide
CID 155164424
(3S)-1-[4-methyl-1-oxo-1-[4-[(1-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685710
N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685349
bis(N-benzyl-N-methyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide);N-benzyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-pentan-3-ylacetamide;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 162193789

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685640) is (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)CC(C(=O)N1CCC(COc2ccc(Cl)cc2)CC1)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is CTPOJSRKZJADIH-UXMRNZNESA-N. The full InChI is InChI=1S/C26H40ClN3O3/c1-18(2)15-23-25(31)30(14-11-28-23)24(16-19(3)4)26(32)29-12-9-20(10-13-29)17-33-22-7-5-21(27)6-8-22/h5-8,18-20,23-24,28H,9-17H2,1-4H3/t23-,24?/m0/s1.
What are the key properties of (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 478.08 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).