N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C21H25ClN4O4 — CID 46485394

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESO=C1CN(c2ccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)cc2Cl)CCN1
InChIInChI=1S/C21H25ClN4O4/c22-16-11-13(5-6-17(16)25-10-8-23-19(28)12-25)24-18(27)7-9-26-20(29)14-3-1-2-4-15(14)21(26)30/h5-6,11,14-15H,1-4,7-10,12H2,(H,23,28)(H,24,27)
InChIKeyCPXOJQLGDMMDOA-UHFFFAOYSA-N
MW432.91 g/mol
LogP1.78
Rot. Bonds5

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 46485394) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID46485394
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESO=C1CN(c2ccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)cc2Cl)CCN1
InChIInChI=1S/C21H25ClN4O4/c22-16-11-13(5-6-17(16)25-10-8-23-19(28)12-25)24-18(27)7-9-26-20(29)14-3-1-2-4-15(14)21(26)30/h5-6,11,14-15H,1-4,7-10,12H2,(H,23,28)(H,24,27)
InChIKeyCPXOJQLGDMMDOA-UHFFFAOYSA-N
XLogP1.78
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55763362
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55710834
2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide
CID 55661614
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 46435266
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)propanamide
CID 55820751
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
CID 9115899
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55763673
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 46485394) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is O=C1CN(c2ccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)cc2Cl)CCN1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is CPXOJQLGDMMDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c22-16-11-13(5-6-17(16)25-10-8-23-19(28)12-25)24-18(27)7-9-26-20(29)14-3-1-2-4-15(14)21(26)30/h5-6,11,14-15H,1-4,7-10,12H2,(H,23,28)(H,24,27).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 432.91 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 46485394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).