[3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid

C42H46N8O9 — CID 137005244

IUPAC[3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCC(CCC3c4c(NC(=O)O)cccc4C(=O)N3C3CCC(=O)NC3=O)CC2)cc1
InChIInChI=1S/C42H46N8O9/c1-4-43-39(55)37-47-46-36(28-20-27(22(2)3)32(51)21-33(28)52)49(37)25-11-9-24(10-12-25)40(56)48-18-16-23(17-19-48)8-13-30-35-26(6-5-7-29(35)44-42(58)59)41(57)50(30)31-14-15-34(53)45-38(31)54/h5-7,9-12,20-23,30-31,44,51-52H,4,8,13-19H2,1-3H3,(H,43,55)(H,58,59)(H,45,53,54)
InChIKeyWICISAHDTQPYGZ-UHFFFAOYSA-N
MW806.88 g/mol
LogP4.94
Rot. Bonds11

About [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid

[3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid (PubChem CID 137005244) has the molecular formula C42H46N8O9 and a molecular weight of 806.88 g/mol. Its IUPAC name is [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid.

Molecular Properties

Compound Name[3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
PubChem CID137005244
Molecular FormulaC42H46N8O9
Molecular Weight806.88 g/mol
Exact Mass806.34
IUPAC Name[3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCC(CCC3c4c(NC(=O)O)cccc4C(=O)N3C3CCC(=O)NC3=O)CC2)cc1
InChIInChI=1S/C42H46N8O9/c1-4-43-39(55)37-47-46-36(28-20-27(22(2)3)32(51)21-33(28)52)49(37)25-11-9-24(10-12-25)40(56)48-18-16-23(17-19-48)8-13-30-35-26(6-5-7-29(35)44-42(58)59)41(57)50(30)31-14-15-34(53)45-38(31)54/h5-7,9-12,20-23,30-31,44,51-52H,4,8,13-19H2,1-3H3,(H,43,55)(H,58,59)(H,45,53,54)
InChIKeyWICISAHDTQPYGZ-UHFFFAOYSA-N
XLogP4.94
TPSA236.39 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.88
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?
The IUPAC name of [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid (CID 137005244) is [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid.
What is the SMILES notation for [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?
The canonical SMILES for [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCC(CCC3c4c(NC(=O)O)cccc4C(=O)N3C3CCC(=O)NC3=O)CC2)cc1.
What is the InChIKey of [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?
The InChIKey is WICISAHDTQPYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8O9/c1-4-43-39(55)37-47-46-36(28-20-27(22(2)3)32(51)21-33(28)52)49(37)25-11-9-24(10-12-25)40(56)48-18-16-23(17-19-48)8-13-30-35-26(6-5-7-29(35)44-42(58)59)41(57)50(30)31-14-15-34(53)45-38(31)54/h5-7,9-12,20-23,30-31,44,51-52H,4,8,13-19H2,1-3H3,(H,43,55)(H,58,59)(H,45,53,54).
What are the key properties of [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?
[3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid has a molecular weight of 806.88 g/mol, XLogP of 4.94, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid is sourced from PubChem (CID 137005244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).