(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C39H50BIN2O6 — CID 23805236

About (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23805236) has the molecular formula C39H50BIN2O6 and a molecular weight of 780.55 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-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)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23805236
• Molecular Formula: C39H50BIN2O6
• Molecular Weight: 780.55 g/mol
• Exact Mass: 780.28
• IUPAC Name: (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
• InChI: InChI=1S/C39H50BIN2O6/c1-5-9-25(18-27-19-32(41)37(44)34(20-27)48-4)12-13-33-35-29(24(2)3)21-30-36(31(35)22-40(47)49-33)39(46)43(38(30)45)28-14-16-42(17-15-28)23-26-10-7-6-8-11-26/h6-8,10-11,18-20,24,28,30-31,33,36,44,47H,5,9,12-17,21-23H2,1-4H3/b25-18+/t30-,31+,33-,36-/m1/s1
• InChIKey: WDRPTCQKZVKHJL-XODFNYRHSA-N
• XLogP: 7.09
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.55
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-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)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23805236) is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-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)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-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)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12.

What is the InChIKey of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is WDRPTCQKZVKHJL-XODFNYRHSA-N. The full InChI is InChI=1S/C39H50BIN2O6/c1-5-9-25(18-27-19-32(41)37(44)34(20-27)48-4)12-13-33-35-29(24(2)3)21-30-36(31(35)22-40(47)49-33)39(46)43(38(30)45)28-14-16-42(17-15-28)23-26-10-7-6-8-11-26/h6-8,10-11,18-20,24,28,30-31,33,36,44,47H,5,9,12-17,21-23H2,1-4H3/b25-18+/t30-,31+,33-,36-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 780.55 g/mol, XLogP of 7.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23805236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).