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

C32H36N4O6 — CID 10626910

IUPACN-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIInChI=1S/C32H36N4O6/c1-21(2)42-29-7-5-4-6-28(29)35-16-14-34(15-17-35)20-24(37)19-33-30(38)22-8-13-26-27(18-22)32(40)36(31(26)39)23-9-11-25(41-3)12-10-23/h4-13,18,21,24,37H,14-17,19-20H2,1-3H3,(H,33,38)/t24-/m0/s1
InChIKeyURHATDOBWHTBOV-DEOSSOPVSA-N
MW572.66 g/mol
LogP3.20
Rot. Bonds10

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

N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 10626910) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID10626910
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC NameN-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIInChI=1S/C32H36N4O6/c1-21(2)42-29-7-5-4-6-28(29)35-16-14-34(15-17-35)20-24(37)19-33-30(38)22-8-13-26-27(18-22)32(40)36(31(26)39)23-9-11-25(41-3)12-10-23/h4-13,18,21,24,37H,14-17,19-20H2,1-3H3,(H,33,38)/t24-/m0/s1
InChIKeyURHATDOBWHTBOV-DEOSSOPVSA-N
XLogP3.20
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 10626910) is N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide is COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is URHATDOBWHTBOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-21(2)42-29-7-5-4-6-28(29)35-16-14-34(15-17-35)20-24(37)19-33-30(38)22-8-13-26-27(18-22)32(40)36(31(26)39)23-9-11-25(41-3)12-10-23/h4-13,18,21,24,37H,14-17,19-20H2,1-3H3,(H,33,38)/t24-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 572.66 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 10626910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).