(5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one

C21H29N3O3 — CID 96578839

IUPAC(5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one
SMILESCc1ccc(N2C[C@H](C)N(C(=O)CCCN3CCCCC3=O)CC2=O)cc1
InChIInChI=1S/C21H29N3O3/c1-16-8-10-18(11-9-16)24-14-17(2)23(15-21(24)27)20(26)7-5-13-22-12-4-3-6-19(22)25/h8-11,17H,3-7,12-15H2,1-2H3/t17-/m0/s1
InChIKeyOQQPVXQARSKWHG-KRWDZBQOSA-N
MW371.48 g/mol
LogP2.35
Rot. Bonds5

About (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one

(5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one (PubChem CID 96578839) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one
PubChem CID96578839
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one
SMILESCc1ccc(N2C[C@H](C)N(C(=O)CCCN3CCCCC3=O)CC2=O)cc1
InChIInChI=1S/C21H29N3O3/c1-16-8-10-18(11-9-16)24-14-17(2)23(15-21(24)27)20(26)7-5-13-22-12-4-3-6-19(22)25/h8-11,17H,3-7,12-15H2,1-2H3/t17-/m0/s1
InChIKeyOQQPVXQARSKWHG-KRWDZBQOSA-N
XLogP2.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one with MolForge

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Related Compounds

5-methyl-1-(4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]piperazin-2-one
CID 70759783
5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 70759970
5-methyl-1-(4-methylphenyl)-4-[3-(1-methylpiperidin-4-yl)propanoyl]piperazin-2-one
CID 70767280
(5S)-5-methyl-1-(4-methylphenyl)-4-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazin-2-one
CID 97146765
(5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one
CID 96580243
4-(cyclopentanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70743002
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154
(5R)-4-[2-(3-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96580506
1-(3,5-dimethylphenyl)-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
CID 70758198
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7513825
(5R)-5-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
CID 96579575
1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione
CID 70725997

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one?
The IUPAC name of (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one (CID 96578839) is (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one.
What is the SMILES notation for (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one?
The canonical SMILES for (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one is Cc1ccc(N2C[C@H](C)N(C(=O)CCCN3CCCCC3=O)CC2=O)cc1.
What is the InChIKey of (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one?
The InChIKey is OQQPVXQARSKWHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-16-8-10-18(11-9-16)24-14-17(2)23(15-21(24)27)20(26)7-5-13-22-12-4-3-6-19(22)25/h8-11,17H,3-7,12-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one?
(5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one has a molecular weight of 371.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-(4-methylphenyl)-4-[4-(2-oxopiperidin-1-yl)butanoyl]piperazin-2-one is sourced from PubChem (CID 96578839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).