[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid

C45H45FN8O9 — CID 136501706

IUPAC[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)cc(C)c1N(C(=O)O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C45H45FN8O9/c1-23(2)30-19-31(37(56)20-36(30)55)40-48-49-44(61)53(40)28-9-8-26(33(46)18-28)21-50-12-14-51(15-13-50)42(59)27-16-24(3)39(25(4)17-27)54(45(62)63)34-7-5-6-29-32(34)22-52(43(29)60)35-10-11-38(57)47-41(35)58/h5-9,16-20,23,35,55-56H,10-15,21-22H2,1-4H3,(H,49,61)(H,62,63)(H,47,57,58)
InChIKeyYKTNHUUMBWNONK-UHFFFAOYSA-N
MW860.90 g/mol
LogP5.05
Rot. Bonds9

About [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid

[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid (PubChem CID 136501706) has the molecular formula C45H45FN8O9 and a molecular weight of 860.90 g/mol. Its IUPAC name is [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
PubChem CID136501706
Molecular FormulaC45H45FN8O9
Molecular Weight860.90 g/mol
Exact Mass860.33
IUPAC Name[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)cc(C)c1N(C(=O)O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C45H45FN8O9/c1-23(2)30-19-31(37(56)20-36(30)55)40-48-49-44(61)53(40)28-9-8-26(33(46)18-28)21-50-12-14-51(15-13-50)42(59)27-16-24(3)39(25(4)17-27)54(45(62)63)34-7-5-6-29-32(34)22-52(43(29)60)35-10-11-38(57)47-41(35)58/h5-9,16-20,23,35,55-56H,10-15,21-22H2,1-4H3,(H,49,61)(H,62,63)(H,47,57,58)
InChIKeyYKTNHUUMBWNONK-UHFFFAOYSA-N
XLogP5.05
TPSA221.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.90
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?
The IUPAC name of [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid (CID 136501706) is [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid.
What is the SMILES notation for [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?
The canonical SMILES for [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid is Cc1cc(C(=O)N2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)cc(C)c1N(C(=O)O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?
The InChIKey is YKTNHUUMBWNONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN8O9/c1-23(2)30-19-31(37(56)20-36(30)55)40-48-49-44(61)53(40)28-9-8-26(33(46)18-28)21-50-12-14-51(15-13-50)42(59)27-16-24(3)39(25(4)17-27)54(45(62)63)34-7-5-6-29-32(34)22-52(43(29)60)35-10-11-38(57)47-41(35)58/h5-9,16-20,23,35,55-56H,10-15,21-22H2,1-4H3,(H,49,61)(H,62,63)(H,47,57,58).
What are the key properties of [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?
[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid has a molecular weight of 860.90 g/mol, XLogP of 5.05, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid is sourced from PubChem (CID 136501706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).