2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide

C31H34N4O5 — CID 10674055

IUPAC2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIInChI=1S/C31H34N4O5/c1-21(2)40-28-7-4-3-6-27(28)34-18-16-33(17-19-34)15-5-14-32-29(37)22-8-13-25-26(20-22)31(39)35(30(25)38)23-9-11-24(36)12-10-23/h3-4,6-13,20-21,36H,5,14-19H2,1-2H3,(H,32,37)
InChIKeyUBKDEKNQGPCIFQ-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.92
Rot. Bonds9

About 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide

2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide (PubChem CID 10674055) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
PubChem CID10674055
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIInChI=1S/C31H34N4O5/c1-21(2)40-28-7-4-3-6-27(28)34-18-16-33(17-19-34)15-5-14-32-29(37)22-8-13-25-26(20-22)31(39)35(30(25)38)23-9-11-24(36)12-10-23/h3-4,6-13,20-21,36H,5,14-19H2,1-2H3,(H,32,37)
InChIKeyUBKDEKNQGPCIFQ-UHFFFAOYSA-N
XLogP3.92
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?
The IUPAC name of 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide (CID 10674055) is 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide is CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1.
What is the InChIKey of 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?
The InChIKey is UBKDEKNQGPCIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-21(2)40-28-7-4-3-6-27(28)34-18-16-33(17-19-34)15-5-14-32-29(37)22-8-13-25-26(20-22)31(39)35(30(25)38)23-9-11-24(36)12-10-23/h3-4,6-13,20-21,36H,5,14-19H2,1-2H3,(H,32,37).
What are the key properties of 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?
2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide is sourced from PubChem (CID 10674055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).