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

C48H56BrN9O7 — CID 163463392

About 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-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]methyl]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide (PubChem CID 163463392) has the molecular formula C48H56BrN9O7 and a molecular weight of 950.94 g/mol. Its IUPAC name is 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-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]methyl]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide
• PubChem CID: 163463392
• Molecular Formula: C48H56BrN9O7
• Molecular Weight: 950.94 g/mol
• Exact Mass: 949.35
• IUPAC Name: 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-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(Cc3ccc(C(=O)NCCCNCCCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1Cc1ccc(Br)cc1
• InChI: InChI=1S/C48H56BrN9O7/c1-4-37-48(64)56(2)39-27-52-41(54-44(39)57(37)28-30-14-18-33(49)19-15-30)26-31-16-17-32(25-40(31)65-3)45(61)51-24-10-23-50-22-8-6-5-7-13-42(59)53-36-12-9-11-34-35(36)29-58(47(34)63)38-20-21-43(60)55-46(38)62/h9,11-12,14-19,25,27,37-38,50H,4-8,10,13,20-24,26,28-29H2,1-3H3,(H,51,61)(H,53,59)(H,55,60,62)/t37-,38?/m1/s1
• InChIKey: BQNFSUYOYGPIRQ-MLPLAHBKSA-N
• XLogP: 5.66
• TPSA: 195.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.94
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
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 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-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]methyl]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide (CID 163463392) is 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-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]methyl]-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]methyl]-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(Cc3ccc(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]methyl]-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 BQNFSUYOYGPIRQ-MLPLAHBKSA-N. The full InChI is InChI=1S/C48H56BrN9O7/c1-4-37-48(64)56(2)39-27-52-41(54-44(39)57(37)28-30-14-18-33(49)19-15-30)26-31-16-17-32(25-40(31)65-3)45(61)51-24-10-23-50-22-8-6-5-7-13-42(59)53-36-12-9-11-34-35(36)29-58(47(34)63)38-20-21-43(60)55-46(38)62/h9,11-12,14-19,25,27,37-38,50H,4-8,10,13,20-24,26,28-29H2,1-3H3,(H,51,61)(H,53,59)(H,55,60,62)/t37-,38?/m1/s1.

What are the key properties of 4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-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]methyl]-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 950.94 g/mol, XLogP of 5.66, 20 rotatable bonds, 4 hydrogen bond donors, and 11 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]methyl]-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 163463392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).