2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide

C31H33ClN4O5 — CID 10650843

IUPAC2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)CC1
InChIInChI=1S/C31H33ClN4O5/c1-20(2)41-28-6-4-3-5-27(28)35-15-13-34(14-16-35)19-24(37)18-33-29(38)21-7-12-25-26(17-21)31(40)36(30(25)39)23-10-8-22(32)9-11-23/h3-12,17,20,24,37H,13-16,18-19H2,1-2H3,(H,33,38)
InChIKeyCBIKMYNJCCYRFA-UHFFFAOYSA-N
MW577.08 g/mol
LogP3.84
Rot. Bonds9

About 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide

2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 10650843) has the molecular formula C31H33ClN4O5 and a molecular weight of 577.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID10650843
Molecular FormulaC31H33ClN4O5
Molecular Weight577.08 g/mol
Exact Mass576.21
IUPAC Name2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)CC1
InChIInChI=1S/C31H33ClN4O5/c1-20(2)41-28-6-4-3-5-27(28)35-15-13-34(14-16-35)19-24(37)18-33-29(38)21-7-12-25-26(17-21)31(40)36(30(25)39)23-10-8-22(32)9-11-23/h3-12,17,20,24,37H,13-16,18-19H2,1-2H3,(H,33,38)
InChIKeyCBIKMYNJCCYRFA-UHFFFAOYSA-N
XLogP3.84
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-Dimethylamino-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid {2-hydroxy-3-[4-(2-isopropoxy-phenyl)-piperazin-1-yl]-propyl}-amide
CID 9894665
2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10506729
2-(4-methylphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10530491
2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10674055
2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10674564
2-[4-(dimethylamino)phenyl]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10674840
2-(4-hydroxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10721568
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 10792898
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9872440
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 10506673
2-(4-methoxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10578715
2-(4-hydroxyphenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10602912

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide (CID 10650843) is 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is CBIKMYNJCCYRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O5/c1-20(2)41-28-6-4-3-5-27(28)35-15-13-34(14-16-35)19-24(37)18-33-29(38)21-7-12-25-26(17-21)31(40)36(30(25)39)23-10-8-22(32)9-11-23/h3-12,17,20,24,37H,13-16,18-19H2,1-2H3,(H,33,38).
What are the key properties of 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?
2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 577.08 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 10650843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).