5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine

C99H88BBrN20O11 — CID 160612103

About 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine (PubChem CID 160612103) has the molecular formula C99H88BBrN20O11 and a molecular weight of 1824.64 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine
• PubChem CID: 160612103
• Molecular Formula: C99H88BBrN20O11
• Molecular Weight: 1824.64 g/mol
• Exact Mass: 1822.62
• IUPAC Name: 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine
• SMILES: C1=Nc2cncnc2C1.COc1ccc(CN2Cc3cc(-n4cnc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(-n4cnc5ncncc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.O=C1NCc2cc(-n3cnc4cncnc43)ccc21
• InChI: InChI=1S/C22H26BNO4.2C21H17N5O2.C16H14BrNO2.C13H9N5O.C6H5N3/c1-21(2)22(3,4)28-23(27-21)17-8-11-19-16(12-17)14-24(20(19)25)13-15-6-9-18(26-5)10-7-15;1-28-17-5-2-14(3-6-17)10-25-11-15-8-16(4-7-18(15)21(25)27)26-13-24-20-19(26)9-22-12-23-20;1-28-17-5-2-14(3-6-17)10-25-11-15-8-16(4-7-18(15)21(25)27)26-13-24-19-9-22-12-23-20(19)26;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;19-13-10-2-1-9(3-8(10)4-15-13)18-7-17-11-5-14-6-16-12(11)18;1-2-8-6-3-7-4-9-5(1)6/h6-12H,13-14H2,1-5H3;2*2-9,12-13H,10-11H2,1H3;2-8H,9-10H2,1H3;1-3,5-7H,4H2,(H,15,19);2-4H,1H2
• InChIKey: RFPUFIKVFXNATR-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 334.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.64
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine?

The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine (CID 160612103) is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine.

What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine?

The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine is C1=Nc2cncnc2C1.COc1ccc(CN2Cc3cc(-n4cnc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(-n4cnc5ncncc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.O=C1NCc2cc(-n3cnc4cncnc43)ccc21.

What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine?

The InChIKey is RFPUFIKVFXNATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO4.2C21H17N5O2.C16H14BrNO2.C13H9N5O.C6H5N3/c1-21(2)22(3,4)28-23(27-21)17-8-11-19-16(12-17)14-24(20(19)25)13-15-6-9-18(26-5)10-7-15;1-28-17-5-2-14(3-6-17)10-25-11-15-8-16(4-7-18(15)21(25)27)26-13-24-20-19(26)9-22-12-23-20;1-28-17-5-2-14(3-6-17)10-25-11-15-8-16(4-7-18(15)21(25)27)26-13-24-19-9-22-12-23-20(19)26;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;19-13-10-2-1-9(3-8(10)4-15-13)18-7-17-11-5-14-6-16-12(11)18;1-2-8-6-3-7-4-9-5(1)6/h6-12H,13-14H2,1-5H3;2*2-9,12-13H,10-11H2,1H3;2-8H,9-10H2,1H3;1-3,5-7H,4H2,(H,15,19);2-4H,1H2.

What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine?

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 1824.64 g/mol, XLogP of 14.52, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-7-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;5-purin-9-yl-2,3-dihydroisoindol-1-one;7H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 160612103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).