(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C46H46N2O6 — CID 23805557

IUPAC(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C46H46N2O6/c1-2-11-30(26-31-19-25-41(50)38-17-10-9-16-37(31)38)18-24-42(51)43-32(29-54-36-14-7-4-8-15-36)27-39-44(40(43)28-49)46(53)48(45(39)52)35-22-20-34(21-23-35)47-33-12-5-3-6-13-33/h3-10,12-17,19-23,25-26,39-40,42,44,47,49-51H,2,11,18,24,27-29H2,1H3/b30-26+/t39-,40+,42-,44-/m1/s1
InChIKeyRMUBJTJSJSFOMG-OMCMBYJVSA-N
MW722.88 g/mol
LogP8.81
Rot. Bonds14

About (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23805557) has the molecular formula C46H46N2O6 and a molecular weight of 722.88 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-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-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23805557
Molecular FormulaC46H46N2O6
Molecular Weight722.88 g/mol
Exact Mass722.34
IUPAC Name(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C46H46N2O6/c1-2-11-30(26-31-19-25-41(50)38-17-10-9-16-37(31)38)18-24-42(51)43-32(29-54-36-14-7-4-8-15-36)27-39-44(40(43)28-49)46(53)48(45(39)52)35-22-20-34(21-23-35)47-33-12-5-3-6-13-33/h3-10,12-17,19-23,25-26,39-40,42,44,47,49-51H,2,11,18,24,27-29H2,1H3/b30-26+/t39-,40+,42-,44-/m1/s1
InChIKeyRMUBJTJSJSFOMG-OMCMBYJVSA-N
XLogP8.81
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23805556
(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-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23834329
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747227
(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)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805564
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135832238
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974284
methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23918510
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135799117
(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946204
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890789

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-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-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23805557) is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-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-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-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-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(COc2ccccc2)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-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RMUBJTJSJSFOMG-OMCMBYJVSA-N. The full InChI is InChI=1S/C46H46N2O6/c1-2-11-30(26-31-19-25-41(50)38-17-10-9-16-37(31)38)18-24-42(51)43-32(29-54-36-14-7-4-8-15-36)27-39-44(40(43)28-49)46(53)48(45(39)52)35-22-20-34(21-23-35)47-33-12-5-3-6-13-33/h3-10,12-17,19-23,25-26,39-40,42,44,47,49-51H,2,11,18,24,27-29H2,1H3/b30-26+/t39-,40+,42-,44-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 722.88 g/mol, XLogP of 8.81, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23805557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).