3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

C26H32N4O3 — CID 45214420

IUPAC3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
SMILESCCCN1CCN(C(=O)CC2(c3ccccc3C)CC(=O)N(Cc3ccncc3)C2=O)CC1
InChIInChI=1S/C26H32N4O3/c1-3-12-28-13-15-29(16-14-28)23(31)17-26(22-7-5-4-6-20(22)2)18-24(32)30(25(26)33)19-21-8-10-27-11-9-21/h4-11H,3,12-19H2,1-2H3
InChIKeyUVWRCQJQWDFUAG-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.53
Rot. Bonds7

About 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 45214420) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
PubChem CID45214420
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
SMILESCCCN1CCN(C(=O)CC2(c3ccccc3C)CC(=O)N(Cc3ccncc3)C2=O)CC1
InChIInChI=1S/C26H32N4O3/c1-3-12-28-13-15-29(16-14-28)23(31)17-26(22-7-5-4-6-20(22)2)18-24(32)30(25(26)33)19-21-8-10-27-11-9-21/h4-11H,3,12-19H2,1-2H3
InChIKeyUVWRCQJQWDFUAG-UHFFFAOYSA-N
XLogP2.53
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.53
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-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45185282
3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide
CID 29086549
(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42436680
N-methyl-2-[(3R)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
CID 42276320
ethyl 1-[2-[(3R)-1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-4-carboxylate
CID 42324913
(3S)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483438
(3R)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483437
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45191794
(3R)-1-ethyl-3-[2-[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42248146
(3S)-1-ethyl-3-[2-[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42248144
(3S)-1-cyclopentyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 42452625
N-(furan-2-ylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-prop-2-ynylacetamide
CID 118756346

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione (CID 45214420) is 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione is CCCN1CCN(C(=O)CC2(c3ccccc3C)CC(=O)N(Cc3ccncc3)C2=O)CC1.
What is the InChIKey of 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is UVWRCQJQWDFUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-3-12-28-13-15-29(16-14-28)23(31)17-26(22-7-5-4-6-20(22)2)18-24(32)30(25(26)33)19-21-8-10-27-11-9-21/h4-11H,3,12-19H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 448.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45214420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).