(3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione

C21H29N3O5 — CID 165419609

IUPAC(3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)N(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)[C@@H](C)C2=O)cc1
InChIInChI=1S/C21H29N3O5/c1-14-9-22(10-15(2)29-14)19(25)13-24-16(3)21(27)23(12-20(24)26)11-17-5-7-18(28-4)8-6-17/h5-8,14-16H,9-13H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyKPSXMQLJWZGXDJ-XHSDSOJGSA-N
MW403.48 g/mol
LogP0.89
Rot. Bonds5

About (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione

(3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione (PubChem CID 165419609) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
PubChem CID165419609
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name(3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)N(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)[C@@H](C)C2=O)cc1
InChIInChI=1S/C21H29N3O5/c1-14-9-22(10-15(2)29-14)19(25)13-24-16(3)21(27)23(12-20(24)26)11-17-5-7-18(28-4)8-6-17/h5-8,14-16H,9-13H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyKPSXMQLJWZGXDJ-XHSDSOJGSA-N
XLogP0.89
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165419805
(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione
CID 164699527
(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione
CID 165421540
(3S)-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423623
1-(2,6-dimethylmorpholin-4-yl)-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 86911554
(3S)-3-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-methylpiperazine-2,5-dione
CID 165420025
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methoxyphenyl)sulfonylethanone
CID 7082114
2-(N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-4-methoxyanilino)acetic acid
CID 25220062
tert-butyl (2R)-2-hydroxy-2-[(2R,6S)-4-[(4-methoxyphenyl)methyl]-6-methyl-3-oxomorpholin-2-yl]acetate
CID 118496322
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 102934536
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione (CID 165419609) is (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione is COc1ccc(CN2CC(=O)N(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)[C@@H](C)C2=O)cc1.
What is the InChIKey of (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione?
The InChIKey is KPSXMQLJWZGXDJ-XHSDSOJGSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14-9-22(10-15(2)29-14)19(25)13-24-16(3)21(27)23(12-20(24)26)11-17-5-7-18(28-4)8-6-17/h5-8,14-16H,9-13H2,1-4H3/t14-,15+,16-/m0/s1.
What are the key properties of (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione?
(3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione has a molecular weight of 403.48 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165419609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).