5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide

C48H47Cl2N9O10 — CID 171554959

About 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide

5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide (PubChem CID 171554959) has the molecular formula C48H47Cl2N9O10 and a molecular weight of 980.86 g/mol. Its IUPAC name is 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide
• PubChem CID: 171554959
• Molecular Formula: C48H47Cl2N9O10
• Molecular Weight: 980.86 g/mol
• Exact Mass: 979.28
• IUPAC Name: 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(C(=O)NCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
• InChI: InChI=1S/C48H47Cl2N9O10/c1-25(2)57-40-38(48(67)58(33-21-29(50)23-56(3)46(33)65)39(40)26-12-14-28(49)15-13-26)55-41(57)31-20-27(22-53-44(31)68-4)42(62)52-19-8-6-5-7-18-51-36(61)24-69-34-11-9-10-30-37(34)47(66)59(45(30)64)32-16-17-35(60)54-43(32)63/h9-15,20-23,25,32,39H,5-8,16-19,24H2,1-4H3,(H,51,61)(H,52,62)(H,54,60,63)/t32?,39-/m0/s1
• InChIKey: PULQEQSKHLKYDE-REEGWEMXSA-N
• XLogP: 5.18
• TPSA: 233.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.86
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide (CID 171554959) is 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide is COc1ncc(C(=O)NCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O.

What is the InChIKey of 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide?

The InChIKey is PULQEQSKHLKYDE-REEGWEMXSA-N. The full InChI is InChI=1S/C48H47Cl2N9O10/c1-25(2)57-40-38(48(67)58(33-21-29(50)23-56(3)46(33)65)39(40)26-12-14-28(49)15-13-26)55-41(57)31-20-27(22-53-44(31)68-4)42(62)52-19-8-6-5-7-18-51-36(61)24-69-34-11-9-10-30-37(34)47(66)59(45(30)64)32-16-17-35(60)54-43(32)63/h9-15,20-23,25,32,39H,5-8,16-19,24H2,1-4H3,(H,51,61)(H,52,62)(H,54,60,63)/t32?,39-/m0/s1.

What are the key properties of 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide?

5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide has a molecular weight of 980.86 g/mol, XLogP of 5.18, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 171554959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).