(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

C30H36N2O5 — CID 23863132

IUPAC(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cccc(O)c3)O[C@]12O
InChIInChI=1S/C30H36N2O5/c1-2-21-16-24-27(25-17-26(37-30(21,25)36)20-9-6-10-23(33)15-20)29(35)32(28(24)34)22-11-13-31(14-12-22)18-19-7-4-3-5-8-19/h3-10,15,21-22,24-27,33,36H,2,11-14,16-18H2,1H3/t21-,24-,25-,26-,27-,30+/m0/s1
InChIKeyGJXWWXMVTKYHQP-JFPOHSLKSA-N
MW504.63 g/mol
LogP3.85
Rot. Bonds5

About (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23863132) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23863132
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Name(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cccc(O)c3)O[C@]12O
InChIInChI=1S/C30H36N2O5/c1-2-21-16-24-27(25-17-26(37-30(21,25)36)20-9-6-10-23(33)15-20)29(35)32(28(24)34)22-11-13-31(14-12-22)18-19-7-4-3-5-8-19/h3-10,15,21-22,24-27,33,36H,2,11-14,16-18H2,1H3/t21-,24-,25-,26-,27-,30+/m0/s1
InChIKeyGJXWWXMVTKYHQP-JFPOHSLKSA-N
XLogP3.85
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione with MolForge

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Related Compounds

(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23919033
(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-7-(4-hydroxyphenyl)-5-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23776948
(3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23863138
(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23919021
(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23946973
methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23834816
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-(3-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657438
2,8-bis(1-benzylpiperidin-4-yl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3674157
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(1-benzylpiperidin-4-yl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637920
2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5093570
[3-[(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23975016
2,8-bis(1-benzylpiperidin-4-yl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5065384

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23863132) is (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is CC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cccc(O)c3)O[C@]12O.
What is the InChIKey of (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is GJXWWXMVTKYHQP-JFPOHSLKSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-2-21-16-24-27(25-17-26(37-30(21,25)36)20-9-6-10-23(33)15-20)29(35)32(28(24)34)22-11-13-31(14-12-22)18-19-7-4-3-5-8-19/h3-10,15,21-22,24-27,33,36H,2,11-14,16-18H2,1H3/t21-,24-,25-,26-,27-,30+/m0/s1.
What are the key properties of (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 504.63 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5-ethyl-5a-hydroxy-7-(3-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23863132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).