(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C54H59BBrN3O6Si — CID 135779553

IUPAC(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H59BBrN3O6Si/c1-54(2,3)66(43-17-9-5-10-18-43,44-19-11-6-12-20-44)64-36-40-33-45-51(53(62)59(52(45)61)42-26-29-58(30-27-42)35-37-15-7-4-8-16-37)46-34-55(63)65-49(50(40)46)25-22-38(47-21-13-14-28-57-47)31-39-32-41(56)23-24-48(39)60/h4-21,23-24,28,31-32,42,45-46,49,51,60,63H,22,25-27,29-30,33-36H2,1-3H3/b38-31-/t45-,46+,49-,51-/m1/s1
InChIKeyIJQLPPXRJQXJJG-JLTPZNDDSA-N
MW964.88 g/mol
LogP8.91
Rot. Bonds13

About (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135779553) has the molecular formula C54H59BBrN3O6Si and a molecular weight of 964.88 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID135779553
Molecular FormulaC54H59BBrN3O6Si
Molecular Weight964.88 g/mol
Exact Mass963.34
IUPAC Name(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H59BBrN3O6Si/c1-54(2,3)66(43-17-9-5-10-18-43,44-19-11-6-12-20-44)64-36-40-33-45-51(53(62)59(52(45)61)42-26-29-58(30-27-42)35-37-15-7-4-8-16-37)46-34-55(63)65-49(50(40)46)25-22-38(47-21-13-14-28-57-47)31-39-32-41(56)23-24-48(39)60/h4-21,23-24,28,31-32,42,45-46,49,51,60,63H,22,25-27,29-30,33-36H2,1-3H3/b38-31-/t45-,46+,49-,51-/m1/s1
InChIKeyIJQLPPXRJQXJJG-JLTPZNDDSA-N
XLogP8.91
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.88
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135779553) is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is IJQLPPXRJQXJJG-JLTPZNDDSA-N. The full InChI is InChI=1S/C54H59BBrN3O6Si/c1-54(2,3)66(43-17-9-5-10-18-43,44-19-11-6-12-20-44)64-36-40-33-45-51(53(62)59(52(45)61)42-26-29-58(30-27-42)35-37-15-7-4-8-16-37)46-34-55(63)65-49(50(40)46)25-22-38(47-21-13-14-28-57-47)31-39-32-41(56)23-24-48(39)60/h4-21,23-24,28,31-32,42,45-46,49,51,60,63H,22,25-27,29-30,33-36H2,1-3H3/b38-31-/t45-,46+,49-,51-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 964.88 g/mol, XLogP of 8.91, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135779553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).