5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one)

C73H58BrN15O6 — CID 160895617

About 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one)

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one) (PubChem CID 160895617) has the molecular formula C73H58BrN15O6 and a molecular weight of 1321.27 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one).

Molecular Properties

• Compound Name: 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one)
• PubChem CID: 160895617
• Molecular Formula: C73H58BrN15O6
• Molecular Weight: 1321.27 g/mol
• Exact Mass: 1319.39
• IUPAC Name: 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one)
• SMILES: C1=Cc2cncnc2C1.COc1ccc(CN2Cc3cc(-n4ccc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.O=C1NCc2cc(-n3ccc4cncnc43)ccc21.O=C1NCc2cc(-n3ccc4cncnc43)ccc21
• InChI: InChI=1S/C22H18N4O2.C16H14BrNO2.2C14H10N4O.C7H6N2/c1-28-19-5-2-15(3-6-19)12-25-13-17-10-18(4-7-20(17)22(25)27)26-9-8-16-11-23-14-24-21(16)26;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*19-14-12-2-1-11(5-10(12)7-16-14)18-4-3-9-6-15-8-17-13(9)18;1-2-6-4-8-5-9-7(6)3-1/h2-11,14H,12-13H2,1H3;2-8H,9-10H2,1H3;2*1-6,8H,7H2,(H,16,19);1-2,4-5H,3H2
• InChIKey: SOVKMEMLXIRCSF-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 235.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.27
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one) (CID 160895617) is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one).

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

The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one) is C1=Cc2cncnc2C1.COc1ccc(CN2Cc3cc(-n4ccc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.O=C1NCc2cc(-n3ccc4cncnc43)ccc21.O=C1NCc2cc(-n3ccc4cncnc43)ccc21.

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

The InChIKey is SOVKMEMLXIRCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2.C16H14BrNO2.2C14H10N4O.C7H6N2/c1-28-19-5-2-15(3-6-19)12-25-13-17-10-18(4-7-20(17)22(25)27)26-9-8-16-11-23-14-24-21(16)26;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*19-14-12-2-1-11(5-10(12)7-16-14)18-4-3-9-6-15-8-17-13(9)18;1-2-6-4-8-5-9-7(6)3-1/h2-11,14H,12-13H2,1H3;2-8H,9-10H2,1H3;2*1-6,8H,7H2,(H,16,19);1-2,4-5H,3H2.

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

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one) has a molecular weight of 1321.27 g/mol, XLogP of 11.57, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;bis(5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one) is sourced from PubChem (CID 160895617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).