N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C57H76N8O10 — CID 170421200

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 170421200) has the molecular formula C57H76N8O10 and a molecular weight of 1033.28 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 170421200
• Molecular Formula: C57H76N8O10
• Molecular Weight: 1033.28 g/mol
• Exact Mass: 1032.57
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)CCCCCCC(=O)NCCOC2CCCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C23)CC1
• InChI: InChI=1S/C57H76N8O10/c1-5-64(47-33-41(40-17-15-39(16-18-40)35-62-26-29-74-30-27-62)32-44(38(47)4)53(69)59-34-45-36(2)31-37(3)60-54(45)70)42-21-24-63(25-22-42)51(68)14-9-7-6-8-13-49(66)58-23-28-75-48-12-10-11-43-52(48)57(73)65(56(43)72)46-19-20-50(67)61-55(46)71/h15-18,31-33,42-43,46,48,52H,5-14,19-30,34-35H2,1-4H3,(H,58,66)(H,59,69)(H,60,70)(H,61,67,71)
• InChIKey: SAOGDJPHMHFFML-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 219.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.28
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 170421200) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)CCCCCCC(=O)NCCOC2CCCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C23)CC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The InChIKey is SAOGDJPHMHFFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H76N8O10/c1-5-64(47-33-41(40-17-15-39(16-18-40)35-62-26-29-74-30-27-62)32-44(38(47)4)53(69)59-34-45-36(2)31-37(3)60-54(45)70)42-21-24-63(25-22-42)51(68)14-9-7-6-8-13-49(66)58-23-28-75-48-12-10-11-43-52(48)57(73)65(56(43)72)46-19-20-50(67)61-55(46)71/h15-18,31-33,42-43,46,48,52H,5-14,19-30,34-35H2,1-4H3,(H,58,66)(H,59,69)(H,60,70)(H,61,67,71).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 1033.28 g/mol, XLogP of 4.98, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[8-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxy]ethylamino]-8-oxooctanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 170421200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).