(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C36H43IN2O6 — CID 23776737

IUPAC(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3cc(I)c(O)c(OC)c3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C36H43IN2O6/c1-22(15-24-16-29(37)34(40)31(17-24)44-3)9-10-30-32-25(20-43-2)18-27-33(28(32)21-45-30)36(42)39(35(27)41)26-11-13-38(14-12-26)19-23-7-5-4-6-8-23/h4-8,15-17,26-28,30,33,40H,9-14,18-21H2,1-3H3/b22-15+/t27-,28+,30-,33-/m1/s1
InChIKeyZFXAAYVMVBJPNR-RCXYBXOLSA-N
MW726.65 g/mol
LogP5.82
Rot. Bonds10

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23776737) has the molecular formula C36H43IN2O6 and a molecular weight of 726.65 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23776737
Molecular FormulaC36H43IN2O6
Molecular Weight726.65 g/mol
Exact Mass726.22
IUPAC Name(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3cc(I)c(O)c(OC)c3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C36H43IN2O6/c1-22(15-24-16-29(37)34(40)31(17-24)44-3)9-10-30-32-25(20-43-2)18-27-33(28(32)21-45-30)36(42)39(35(27)41)26-11-13-38(14-12-26)19-23-7-5-4-6-8-23/h4-8,15-17,26-28,30,33,40H,9-14,18-21H2,1-3H3/b22-15+/t27-,28+,30-,33-/m1/s1
InChIKeyZFXAAYVMVBJPNR-RCXYBXOLSA-N
XLogP5.82
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834501
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746846
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23834023
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974769
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747578
(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
(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-7-phenyl-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918775
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834345
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-5-ethyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833896
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135760154
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23917969
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890532

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23776737) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is COCC1=C2[C@@H](CC/C(C)=C/c3cc(I)c(O)c(OC)c3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is ZFXAAYVMVBJPNR-RCXYBXOLSA-N. The full InChI is InChI=1S/C36H43IN2O6/c1-22(15-24-16-29(37)34(40)31(17-24)44-3)9-10-30-32-25(20-43-2)18-27-33(28(32)21-45-30)36(42)39(35(27)41)26-11-13-38(14-12-26)19-23-7-5-4-6-8-23/h4-8,15-17,26-28,30,33,40H,9-14,18-21H2,1-3H3/b22-15+/t27-,28+,30-,33-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 726.65 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23776737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).