4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide

C45H51BrN10O8 — CID 166868924

About 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide

4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide (PubChem CID 166868924) has the molecular formula C45H51BrN10O8 and a molecular weight of 939.87 g/mol. Its IUPAC name is 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide
• PubChem CID: 166868924
• Molecular Formula: C45H51BrN10O8
• Molecular Weight: 939.87 g/mol
• Exact Mass: 938.31
• IUPAC Name: 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOCCNCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1Cc1ccc(Br)cc1
• InChI: InChI=1S/C45H51BrN10O8/c1-4-34-44(62)54(2)36-24-49-45(53-40(36)55(34)25-27-10-13-29(46)14-11-27)51-33-15-12-28(23-37(33)63-3)41(59)48-20-22-64-21-19-47-18-6-9-38(57)50-32-8-5-7-30-31(32)26-56(43(30)61)35-16-17-39(58)52-42(35)60/h5,7-8,10-15,23-24,34-35,47H,4,6,9,16-22,25-26H2,1-3H3,(H,48,59)(H,50,57)(H,49,51,53)(H,52,58,60)/t34-,35?/m1/s1
• InChIKey: RZWUEZPSFGISHP-IFDNYZKCSA-N
• XLogP: 4.27
• TPSA: 216.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.87
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide (CID 166868924) is 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOCCNCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1Cc1ccc(Br)cc1.

What is the InChIKey of 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide?

The InChIKey is RZWUEZPSFGISHP-IFDNYZKCSA-N. The full InChI is InChI=1S/C45H51BrN10O8/c1-4-34-44(62)54(2)36-24-49-45(53-40(36)55(34)25-27-10-13-29(46)14-11-27)51-33-15-12-28(23-37(33)63-3)41(59)48-20-22-64-21-19-47-18-6-9-38(57)50-32-8-5-7-30-31(32)26-56(43(30)61)35-16-17-39(58)52-42(35)60/h5,7-8,10-15,23-24,34-35,47H,4,6,9,16-22,25-26H2,1-3H3,(H,48,59)(H,50,57)(H,49,51,53)(H,52,58,60)/t34-,35?/m1/s1.

What are the key properties of 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide?

4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide has a molecular weight of 939.87 g/mol, XLogP of 4.27, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]ethoxy]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 166868924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).