ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate

C26H29N3O5 — CID 45239394

IUPACethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)CC1
InChIInChI=1S/C26H29N3O5/c1-3-34-25(33)29-15-13-28(14-16-29)23(31)18-26(17-22(30)27(2)24(26)32)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12H,3,13-18H2,1-2H3
InChIKeyANXZRSZJJKEMGH-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.67
Rot. Bonds5

About ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate (PubChem CID 45239394) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
PubChem CID45239394
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nameethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)CC1
InChIInChI=1S/C26H29N3O5/c1-3-34-25(33)29-15-13-28(14-16-29)23(31)18-26(17-22(30)27(2)24(26)32)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12H,3,13-18H2,1-2H3
InChIKeyANXZRSZJJKEMGH-UHFFFAOYSA-N
XLogP2.67
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.67
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

4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]-1,4-diazepane-1-carbaldehyde
CID 45215839
(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 26278168
N,N-diethyl-1-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperidine-4-carboxamide
CID 45202246
ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45230903
(3R)-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 42365792
(3R)-1-methyl-3-[2-[(3S)-3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 42168052
1-cyclopropyl-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 45250074
N-methyl-2-[(3S)-1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 42436101
ethyl 4-[2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45209109
ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 26342803
3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45188300
(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
CID 42449348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate (CID 45239394) is ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)CC1.
What is the InChIKey of ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is ANXZRSZJJKEMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-34-25(33)29-15-13-28(14-16-29)23(31)18-26(17-22(30)27(2)24(26)32)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12H,3,13-18H2,1-2H3.
What are the key properties of ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 45239394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).