(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C36H39IN2O7 — CID 23747254

IUPAC(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C36H39IN2O7/c1-3-21(15-22-16-29(37)34(43)31(17-22)46-2)9-14-30(42)32-23(19-40)18-27-33(28(32)20-41)36(45)39(35(27)44)26-12-10-25(11-13-26)38-24-7-5-4-6-8-24/h4-8,10-13,15-17,27-28,30,33,38,40-43H,3,9,14,18-20H2,1-2H3/b21-15+/t27-,28+,30-,33-/m1/s1
InChIKeyWZQDVWHPQFYODH-HEINPMNASA-N
MW738.62 g/mol
LogP5.79
Rot. Bonds12

About (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23747254) has the molecular formula C36H39IN2O7 and a molecular weight of 738.62 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23747254
Molecular FormulaC36H39IN2O7
Molecular Weight738.62 g/mol
Exact Mass738.18
IUPAC Name(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C36H39IN2O7/c1-3-21(15-22-16-29(37)34(43)31(17-22)46-2)9-14-30(42)32-23(19-40)18-27-33(28(32)20-41)36(45)39(35(27)44)26-12-10-25(11-13-26)38-24-7-5-4-6-8-24/h4-8,10-13,15-17,27-28,30,33,38,40-43H,3,9,14,18-20H2,1-2H3/b21-15+/t27-,28+,30-,33-/m1/s1
InChIKeyWZQDVWHPQFYODH-HEINPMNASA-N
XLogP5.79
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.62
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890467
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23834292
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946737
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890407
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918251
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805518
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747119
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776460
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918189
[3-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 135671053
methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23747258
6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23747250

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23747254) is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WZQDVWHPQFYODH-HEINPMNASA-N. The full InChI is InChI=1S/C36H39IN2O7/c1-3-21(15-22-16-29(37)34(43)31(17-22)46-2)9-14-30(42)32-23(19-40)18-27-33(28(32)20-41)36(45)39(35(27)44)26-12-10-25(11-13-26)38-24-7-5-4-6-8-24/h4-8,10-13,15-17,27-28,30,33,38,40-43H,3,9,14,18-20H2,1-2H3/b21-15+/t27-,28+,30-,33-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 738.62 g/mol, XLogP of 5.79, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23747254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).