(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

C30H31N3O4 — CID 26278168

IUPAC(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2CCN(C(=O)C[C@@]3(c4ccc(-c5ccccc5)cc4)CC(=O)N(C)C3=O)CC2)c1
InChIInChI=1S/C30H31N3O4/c1-31-27(34)20-30(29(31)36,24-13-11-23(12-14-24)22-7-4-3-5-8-22)21-28(35)33-17-15-32(16-18-33)25-9-6-10-26(19-25)37-2/h3-14,19H,15-18,20-21H2,1-2H3/t30-/m1/s1
InChIKeyYTQBLVJRRQEKRA-SSEXGKCCSA-N
MW497.60 g/mol
LogP3.73
Rot. Bonds6

About (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione (PubChem CID 26278168) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
PubChem CID26278168
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2CCN(C(=O)C[C@@]3(c4ccc(-c5ccccc5)cc4)CC(=O)N(C)C3=O)CC2)c1
InChIInChI=1S/C30H31N3O4/c1-31-27(34)20-30(29(31)36,24-13-11-23(12-14-24)22-7-4-3-5-8-22)21-28(35)33-17-15-32(16-18-33)25-9-6-10-26(19-25)37-2/h3-14,19H,15-18,20-21H2,1-2H3/t30-/m1/s1
InChIKeyYTQBLVJRRQEKRA-SSEXGKCCSA-N
XLogP3.73
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45239394
4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde
CID 45215839
(3R)-3-[2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 26345829
(3R)-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 42365792
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
2-(1-adamantyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372321
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42441946
(3R)-1-methyl-3-[2-[(3S)-3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 42168052
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45178306
3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyrimidin-4-one
CID 121063732

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione (CID 26278168) is (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione is COc1cccc(N2CCN(C(=O)C[C@@]3(c4ccc(-c5ccccc5)cc4)CC(=O)N(C)C3=O)CC2)c1.
What is the InChIKey of (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione?
The InChIKey is YTQBLVJRRQEKRA-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-31-27(34)20-30(29(31)36,24-13-11-23(12-14-24)22-7-4-3-5-8-22)21-28(35)33-17-15-32(16-18-33)25-9-6-10-26(19-25)37-2/h3-14,19H,15-18,20-21H2,1-2H3/t30-/m1/s1.
What are the key properties of (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione has a molecular weight of 497.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 26278168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).