N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C40H42N6O10S — CID 155126752

About N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155126752) has the molecular formula C40H42N6O10S and a molecular weight of 798.88 g/mol. Its IUPAC name is N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 155126752
• Molecular Formula: C40H42N6O10S
• Molecular Weight: 798.88 g/mol
• Exact Mass: 798.27
• IUPAC Name: N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]c(C(=O)NCCCCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc34)cc(S(C)(=O)=O)cc21
• InChI: InChI=1S/C40H42N6O10S/c1-40(2)39(53)45(4)29-18-22(57(5,54)55)17-25(33(29)56-40)26-20-44(3)38(52)32-24(26)19-27(42-32)34(48)41-16-9-7-6-8-11-21-12-10-13-23-31(21)37(51)46(36(23)50)28-14-15-30(47)43-35(28)49/h10,12-13,17-20,28,42H,6-9,11,14-16H2,1-5H3,(H,41,48)(H,43,47,49)
• InChIKey: WPYYFXUMNQPYLA-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 214.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.88
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155126752) is N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]c(C(=O)NCCCCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc34)cc(S(C)(=O)=O)cc21.

What is the InChIKey of N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is WPYYFXUMNQPYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O10S/c1-40(2)39(53)45(4)29-18-22(57(5,54)55)17-25(33(29)56-40)26-20-44(3)38(52)32-24(26)19-27(42-32)34(48)41-16-9-7-6-8-11-21-12-10-13-23-31(21)37(51)46(36(23)50)28-14-15-30(47)43-35(28)49/h10,12-13,17-20,28,42H,6-9,11,14-16H2,1-5H3,(H,41,48)(H,43,47,49).

What are the key properties of N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 798.88 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155126752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).