N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C61H78N8O10 — CID 170421208

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]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-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 170421208) has the molecular formula C61H78N8O10 and a molecular weight of 1083.34 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]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-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 170421208
• Molecular Formula: C61H78N8O10
• Molecular Weight: 1083.34 g/mol
• Exact Mass: 1082.58
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]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)CCCCCCCCCCC(=O)NCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C61H78N8O10/c1-5-68(51-37-45(44-21-19-43(20-22-44)39-66-30-33-78-34-31-66)36-48(42(51)4)57(73)63-38-49-40(2)35-41(3)64-58(49)74)46-25-28-67(29-26-46)55(72)18-13-11-9-7-6-8-10-12-17-53(70)62-27-32-79-52-16-14-15-47-56(52)61(77)69(60(47)76)50-23-24-54(71)65-59(50)75/h14-16,19-22,35-37,46,50H,5-13,17-18,23-34,38-39H2,1-4H3,(H,62,70)(H,63,73)(H,64,74)(H,65,71,75)
• InChIKey: VKDROGAXMKGZGY-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 219.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.34
LogP ≤ 5	7.04
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-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]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-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 170421208) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]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-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]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-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]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)CCCCCCCCCCC(=O)NCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The InChIKey is VKDROGAXMKGZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H78N8O10/c1-5-68(51-37-45(44-21-19-43(20-22-44)39-66-30-33-78-34-31-66)36-48(42(51)4)57(73)63-38-49-40(2)35-41(3)64-58(49)74)46-25-28-67(29-26-46)55(72)18-13-11-9-7-6-8-10-12-17-53(70)62-27-32-79-52-16-14-15-47-56(52)61(77)69(60(47)76)50-23-24-54(71)65-59(50)75/h14-16,19-22,35-37,46,50H,5-13,17-18,23-34,38-39H2,1-4H3,(H,62,70)(H,63,73)(H,64,74)(H,65,71,75).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]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-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 1083.34 g/mol, XLogP of 7.04, 25 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-[12-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-12-oxododecanoyl]piperidin-4-yl]-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 170421208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).