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

C47H55BrN10O7 — CID 166869157

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

4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide (PubChem CID 166869157) has the molecular formula C47H55BrN10O7 and a molecular weight of 951.92 g/mol. Its IUPAC name is 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide
• PubChem CID: 166869157
• Molecular Formula: C47H55BrN10O7
• Molecular Weight: 951.92 g/mol
• Exact Mass: 950.34
• IUPAC Name: 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCNCCCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1Cc1ccc(Br)cc1
• InChI: InChI=1S/C47H55BrN10O7/c1-4-36-46(64)56(2)38-26-51-47(55-42(38)57(36)27-29-14-17-31(48)18-15-29)53-35-19-16-30(25-39(35)65-3)43(61)50-24-10-23-49-22-8-6-5-7-13-40(59)52-34-12-9-11-32-33(34)28-58(45(32)63)37-20-21-41(60)54-44(37)62/h9,11-12,14-19,25-26,36-37,49H,4-8,10,13,20-24,27-28H2,1-3H3,(H,50,61)(H,52,59)(H,51,53,55)(H,54,60,62)/t36-,37?/m1/s1
• InChIKey: WYYNFAKWNLPEDX-RKROREJRSA-N
• XLogP: 5.81
• TPSA: 207.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.92
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
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 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide (CID 166869157) is 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-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-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCNCCCCCCC(=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-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide?

The InChIKey is WYYNFAKWNLPEDX-RKROREJRSA-N. The full InChI is InChI=1S/C47H55BrN10O7/c1-4-36-46(64)56(2)38-26-51-47(55-42(38)57(36)27-29-14-17-31(48)18-15-29)53-35-19-16-30(25-39(35)65-3)43(61)50-24-10-23-49-22-8-6-5-7-13-40(59)52-34-12-9-11-32-33(34)28-58(45(32)63)37-20-21-41(60)54-44(37)62/h9,11-12,14-19,25-26,36-37,49H,4-8,10,13,20-24,27-28H2,1-3H3,(H,50,61)(H,52,59)(H,51,53,55)(H,54,60,62)/t36-,37?/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-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide?

4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide has a molecular weight of 951.92 g/mol, XLogP of 5.81, 20 rotatable bonds, 5 hydrogen bond donors, and 12 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-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide is sourced from PubChem (CID 166869157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).