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

C43H42N8O9 — CID 136501615

IUPAC[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(C(=O)c4ccc(CN(C(=O)O)c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)cc2)c(O)cc1O
InChIInChI=1S/C43H42N8O9/c1-24(2)30-20-31(36(53)21-35(30)52)38-45-46-42(58)51(38)28-12-10-27(11-13-28)47-16-18-48(19-17-47)40(56)26-8-6-25(7-9-26)22-50(43(59)60)33-5-3-4-29-32(33)23-49(41(29)57)34-14-15-37(54)44-39(34)55/h3-13,20-21,24,34,52-53H,14-19,22-23H2,1-2H3,(H,46,58)(H,59,60)(H,44,54,55)
InChIKeyBHLPPOQHOAKWLD-UHFFFAOYSA-N
MW814.86 g/mol
LogP4.17
Rot. Bonds9

About [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]phenyl]methyl-[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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid (PubChem CID 136501615) has the molecular formula C43H42N8O9 and a molecular weight of 814.86 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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
PubChem CID136501615
Molecular FormulaC43H42N8O9
Molecular Weight814.86 g/mol
Exact Mass814.31
IUPAC Name[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(C(=O)c4ccc(CN(C(=O)O)c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)cc2)c(O)cc1O
InChIInChI=1S/C43H42N8O9/c1-24(2)30-20-31(36(53)21-35(30)52)38-45-46-42(58)51(38)28-12-10-27(11-13-28)47-16-18-48(19-17-47)40(56)26-8-6-25(7-9-26)22-50(43(59)60)33-5-3-4-29-32(33)23-49(41(29)57)34-14-15-37(54)44-39(34)55/h3-13,20-21,24,34,52-53H,14-19,22-23H2,1-2H3,(H,46,58)(H,59,60)(H,44,54,55)
InChIKeyBHLPPOQHOAKWLD-UHFFFAOYSA-N
XLogP4.17
TPSA221.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.86
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid with MolForge

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Related Compounds

[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
CID 136501734
2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 136501657
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 137128502
1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid
CID 136501857
4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 136501824
1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide
CID 136501612
[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
4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-N-[1-oxo-2-(6-oxopiperidin-3-yl)-3H-isoindol-4-yl]piperidine-1-carboxamide
CID 137156275
1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid
CID 157342380
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-(5-phenylpentyl)carbamic acid
CID 141341746
ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164593185
[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 136625962

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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid (CID 136501615) is [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]phenyl]methyl-[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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(C(=O)c4ccc(CN(C(=O)O)c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)cc2)c(O)cc1O.
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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?
The InChIKey is BHLPPOQHOAKWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N8O9/c1-24(2)30-20-31(36(53)21-35(30)52)38-45-46-42(58)51(38)28-12-10-27(11-13-28)47-16-18-48(19-17-47)40(56)26-8-6-25(7-9-26)22-50(43(59)60)33-5-3-4-29-32(33)23-49(41(29)57)34-14-15-37(54)44-39(34)55/h3-13,20-21,24,34,52-53H,14-19,22-23H2,1-2H3,(H,46,58)(H,59,60)(H,44,54,55).
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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid has a molecular weight of 814.86 g/mol, XLogP of 4.17, 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]phenyl]piperazine-1-carbonyl]phenyl]methyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid is sourced from PubChem (CID 136501615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).