5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione

C23H28N4O3 — CID 147066350

IUPAC5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)CC2=O)CCN1c1ccc2c(c1)C=NC2
InChIInChI=1S/C23H28N4O3/c1-15-14-26(8-9-27(15)19-5-2-16-12-24-13-17(16)10-19)22(30)6-7-23(18-3-4-18)20(28)11-21(29)25-23/h2,5,10,13,15,18H,3-4,6-9,11-12,14H2,1H3,(H,25,29)/t15-,23?/m0/s1
InChIKeyBEEADLDAJGATHD-NGMICRHFSA-N
MW408.50 g/mol
LogP1.67
Rot. Bonds5

About 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione

5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione (PubChem CID 147066350) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione
PubChem CID147066350
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)CC2=O)CCN1c1ccc2c(c1)C=NC2
InChIInChI=1S/C23H28N4O3/c1-15-14-26(8-9-27(15)19-5-2-16-12-24-13-17(16)10-19)22(30)6-7-23(18-3-4-18)20(28)11-21(29)25-23/h2,5,10,13,15,18H,3-4,6-9,11-12,14H2,1H3,(H,25,29)/t15-,23?/m0/s1
InChIKeyBEEADLDAJGATHD-NGMICRHFSA-N
XLogP1.67
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
CID 148755454
5-cyclopropyl-5-[3-[(3S)-3-methyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione
CID 158787061
5-cyclopropyl-5-[3-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437603
5-cyclopropyl-5-[3-[(3R)-3-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437710
5-cyclopropyl-5-[3-[(3S)-3-methyl-4-pyrimidin-5-ylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437664
5-hydroxy-4-[3-[(3R)-3-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]-4-phenylimidazolidin-2-one
CID 170076860
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione
CID 159160080
5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
CID 159218788
3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile
CID 121437613
5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437573
(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
CID 159597636
3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 147941137

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione?
The IUPAC name of 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione (CID 147066350) is 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione?
The canonical SMILES for 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione is C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)CC2=O)CCN1c1ccc2c(c1)C=NC2.
What is the InChIKey of 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione?
The InChIKey is BEEADLDAJGATHD-NGMICRHFSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-14-26(8-9-27(15)19-5-2-16-12-24-13-17(16)10-19)22(30)6-7-23(18-3-4-18)20(28)11-21(29)25-23/h2,5,10,13,15,18H,3-4,6-9,11-12,14H2,1H3,(H,25,29)/t15-,23?/m0/s1.
What are the key properties of 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione?
5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione has a molecular weight of 408.50 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 147066350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).