[3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C43H36BN3O7 — CID 5053687

About [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 5053687) has the molecular formula C43H36BN3O7 and a molecular weight of 717.59 g/mol. Its IUPAC name is [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 5053687
• Molecular Formula: C43H36BN3O7
• Molecular Weight: 717.59 g/mol
• Exact Mass: 717.26
• IUPAC Name: [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6cccc(B(O)O)c6)C(=O)C54)C(c4ccc5ccccc5c4O)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C43H36BN3O7/c1-24-14-17-28(18-15-24)45-47-40(50)35-23-34-31(20-21-32-36(34)41(51)46(39(32)49)29-12-7-11-27(22-29)44(53)54)37(43(35,42(47)52)26-9-3-2-4-10-26)33-19-16-25-8-5-6-13-30(25)38(33)48/h2-20,22,32,34-37,45,48,53-54H,21,23H2,1H3
• InChIKey: CKUFVYORUIEVKI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 147.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 5053687) is [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6cccc(B(O)O)c6)C(=O)C54)C(c4ccc5ccccc5c4O)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is CKUFVYORUIEVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36BN3O7/c1-24-14-17-28(18-15-24)45-47-40(50)35-23-34-31(20-21-32-36(34)41(51)46(39(32)49)29-12-7-11-27(22-29)44(53)54)37(43(35,42(47)52)26-9-3-2-4-10-26)33-19-16-25-8-5-6-13-30(25)38(33)48/h2-20,22,32,34-37,45,48,53-54H,21,23H2,1H3.

What are the key properties of [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

[3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 717.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 5053687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).