[3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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

C41H38BN3O9 — CID 3528132

IUPAC[3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)cc(OC)c1O
InChIInChI=1S/C41H38BN3O9/c1-22-12-14-26(15-13-22)43-45-38(48)31-21-30-28(16-17-29-34(30)39(49)44(37(29)47)27-11-7-10-25(20-27)42(51)52)35(23-18-32(53-2)36(46)33(19-23)54-3)41(31,40(45)50)24-8-5-4-6-9-24/h4-16,18-20,29-31,34-35,43,46,51-52H,17,21H2,1-3H3
InChIKeyIIMOMFDVFXORHF-UHFFFAOYSA-N
MW727.58 g/mol
LogP3.59
Rot. Bonds8

About [3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 3528132) has the molecular formula C41H38BN3O9 and a molecular weight of 727.58 g/mol. Its IUPAC name is [3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 CID3528132
Molecular FormulaC41H38BN3O9
Molecular Weight727.58 g/mol
Exact Mass727.27
IUPAC Name[3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)cc(OC)c1O
InChIInChI=1S/C41H38BN3O9/c1-22-12-14-26(15-13-22)43-45-38(48)31-21-30-28(16-17-29-34(30)39(49)44(37(29)47)27-11-7-10-25(20-27)42(51)52)35(23-18-32(53-2)36(46)33(19-23)54-3)41(31,40(45)50)24-8-5-4-6-9-24/h4-16,18-20,29-31,34-35,43,46,51-52H,17,21H2,1-3H3
InChIKeyIIMOMFDVFXORHF-UHFFFAOYSA-N
XLogP3.59
TPSA165.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.58
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653051
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-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]benzoic acid
CID 6653082
[3-[6-(3-hydroxyphenyl)-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 3325834
[3-[6-(2-hydroxy-5-methoxyphenyl)-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 3644503
[3-[6-(3-ethoxy-4-hydroxyphenyl)-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 3611845
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653203
[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
2-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5062968
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-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]benzoic acid
CID 6651334
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653062
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-chloro-4-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653209
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653065

Frequently Asked Questions

What is the IUPAC name of [3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 3528132) is [3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 COc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)cc(OC)c1O.
What is the InChIKey of [3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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 IIMOMFDVFXORHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38BN3O9/c1-22-12-14-26(15-13-22)43-45-38(48)31-21-30-28(16-17-29-34(30)39(49)44(37(29)47)27-11-7-10-25(20-27)42(51)52)35(23-18-32(53-2)36(46)33(19-23)54-3)41(31,40(45)50)24-8-5-4-6-9-24/h4-16,18-20,29-31,34-35,43,46,51-52H,17,21H2,1-3H3.
What are the key properties of [3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 727.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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 3528132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).