(3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione

C27H28N2O3 — CID 40944392

IUPAC(3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione
SMILESCOc1ccc([C@H]2C(=O)N(c3cccc(C)c3C)CC(=O)N2c2ccc(C)cc2C)cc1
InChIInChI=1S/C27H28N2O3/c1-17-9-14-23(19(3)15-17)29-25(30)16-28(24-8-6-7-18(2)20(24)4)27(31)26(29)21-10-12-22(32-5)13-11-21/h6-15,26H,16H2,1-5H3/t26-/m0/s1
InChIKeyKNRQSSDOFABHKV-SANMLTNESA-N
MW428.53 g/mol
LogP5.05
Rot. Bonds4

About (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione

(3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione (PubChem CID 40944392) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione
PubChem CID40944392
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione
SMILESCOc1ccc([C@H]2C(=O)N(c3cccc(C)c3C)CC(=O)N2c2ccc(C)cc2C)cc1
InChIInChI=1S/C27H28N2O3/c1-17-9-14-23(19(3)15-17)29-25(30)16-28(24-8-6-7-18(2)20(24)4)27(31)26(29)21-10-12-22(32-5)13-11-21/h6-15,26H,16H2,1-5H3/t26-/m0/s1
InChIKeyKNRQSSDOFABHKV-SANMLTNESA-N
XLogP5.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576292
(3R)-1-(2,3-dimethylphenyl)-4-(2-methoxyphenyl)-3-thiophen-2-ylpiperazine-2,5-dione
CID 7333055
3-(4-chlorophenyl)-4-(2,3-dimethylphenyl)-1-(2-methoxyethyl)piperazine-2,5-dione
CID 652796
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576277
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(2-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 5337076
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576241
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576265
(3R)-1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-phenylpiperazine-2,5-dione
CID 7692921
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576307
1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108576139
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576025
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576064

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione?
The IUPAC name of (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione (CID 40944392) is (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione is COc1ccc([C@H]2C(=O)N(c3cccc(C)c3C)CC(=O)N2c2ccc(C)cc2C)cc1.
What is the InChIKey of (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione?
The InChIKey is KNRQSSDOFABHKV-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17-9-14-23(19(3)15-17)29-25(30)16-28(24-8-6-7-18(2)20(24)4)27(31)26(29)21-10-12-22(32-5)13-11-21/h6-15,26H,16H2,1-5H3/t26-/m0/s1.
What are the key properties of (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione?
(3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione has a molecular weight of 428.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)piperazine-2,5-dione is sourced from PubChem (CID 40944392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).