(3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione

C29H30N4O3 — CID 42379886

IUPAC(3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
SMILESO=C(C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H30N4O3/c34-26(32-19-17-31(18-20-32)25-12-5-2-6-13-25)21-29(23-9-3-1-4-10-23)22-27(35)33(28(29)36)16-14-24-11-7-8-15-30-24/h1-13,15H,14,16-22H2/t29-/m0/s1
InChIKeyNMPLEISVECCOKN-LJAQVGFWSA-N
MW482.58 g/mol
LogP3.06
Rot. Bonds7

About (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione

(3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione (PubChem CID 42379886) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
PubChem CID42379886
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name(3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
SMILESO=C(C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H30N4O3/c34-26(32-19-17-31(18-20-32)25-12-5-2-6-13-25)21-29(23-9-3-1-4-10-23)22-27(35)33(28(29)36)16-14-24-11-7-8-15-30-24/h1-13,15H,14,16-22H2/t29-/m0/s1
InChIKeyNMPLEISVECCOKN-LJAQVGFWSA-N
XLogP3.06
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.06
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

3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 118754742
2-[(3R)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetic acid
CID 125170964
(3R)-3-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 29085729
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 45219975
(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 98585583
(3S)-3-[2-[(2S)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 42429801
2-[2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
CID 45196517
2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 42168870
N-(dicyclopropylmethyl)-2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-N-methylacetamide
CID 26278956
ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate
CID 26359168
(3R)-3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
CID 42274081
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 125161168

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione (CID 42379886) is (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione is O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione?
The InChIKey is NMPLEISVECCOKN-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30N4O3/c34-26(32-19-17-31(18-20-32)25-12-5-2-6-13-25)21-29(23-9-3-1-4-10-23)22-27(35)33(28(29)36)16-14-24-11-7-8-15-30-24/h1-13,15H,14,16-22H2/t29-/m0/s1.
What are the key properties of (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione?
(3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione has a molecular weight of 482.58 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42379886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).