5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide

C38H42N8O8 — CID 137026707

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 137026707) has the molecular formula C38H42N8O8 and a molecular weight of 738.80 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 137026707
• Molecular Formula: C38H42N8O8
• Molecular Weight: 738.80 g/mol
• Exact Mass: 738.31
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1C1=CC=C(C(=O)N[C@@H](C)C(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1C
• InChI: InChI=1S/C38H42N8O8/c1-6-39-37(53)33-44-43-32(24-15-23(18(2)3)29(47)16-30(24)48)46(33)27-11-10-21(14-19(27)4)35(51)40-20(5)34(50)41-26-9-7-8-22-25(26)17-45(38(22)54)28-12-13-31(49)42-36(28)52/h7-11,15-16,18-20,28,47-48H,6,12-14,17H2,1-5H3,(H,39,53)(H,40,51)(H,41,50)(H,42,49,52)/t19?,20-,28?/m0/s1
• InChIKey: JBRUINDVLXQAJF-VPPXUNETSA-N
• XLogP: 2.94
• TPSA: 224.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.80
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide (CID 137026707) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1C1=CC=C(C(=O)N[C@@H](C)C(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1C.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is JBRUINDVLXQAJF-VPPXUNETSA-N. The full InChI is InChI=1S/C38H42N8O8/c1-6-39-37(53)33-44-43-32(24-15-23(18(2)3)29(47)16-30(24)48)46(33)27-11-10-21(14-19(27)4)35(51)40-20(5)34(50)41-26-9-7-8-22-25(26)17-45(38(22)54)28-12-13-31(49)42-36(28)52/h7-11,15-16,18-20,28,47-48H,6,12-14,17H2,1-5H3,(H,39,53)(H,40,51)(H,41,50)(H,42,49,52)/t19?,20-,28?/m0/s1.

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 738.80 g/mol, XLogP of 2.94, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-6-methylcyclohexa-1,3-dien-1-yl]-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137026707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).