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

C31H34N4O5 — CID 10506673

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1
InChIInChI=1S/C31H34N4O5/c1-21(2)40-28-11-7-6-10-27(28)34-16-14-33(15-17-34)20-24(36)19-32-29(37)22-12-13-25-26(18-22)31(39)35(30(25)38)23-8-4-3-5-9-23/h3-13,18,21,24,36H,14-17,19-20H2,1-2H3,(H,32,37)
InChIKeyFXVQHGIESKOKTM-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.19
Rot. Bonds9

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

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide (PubChem CID 10506673) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide
PubChem CID10506673
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1
InChIInChI=1S/C31H34N4O5/c1-21(2)40-28-11-7-6-10-27(28)34-16-14-33(15-17-34)20-24(36)19-32-29(37)22-12-13-25-26(18-22)31(39)35(30(25)38)23-8-4-3-5-9-23/h3-13,18,21,24,36H,14-17,19-20H2,1-2H3,(H,32,37)
InChIKeyFXVQHGIESKOKTM-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide (CID 10506673) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide?
The InChIKey is FXVQHGIESKOKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-21(2)40-28-11-7-6-10-27(28)34-16-14-33(15-17-34)20-24(36)19-32-29(37)22-12-13-25-26(18-22)31(39)35(30(25)38)23-8-4-3-5-9-23/h3-13,18,21,24,36H,14-17,19-20H2,1-2H3,(H,32,37).
What are the key properties of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide is sourced from PubChem (CID 10506673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).