(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

C29H34N2O5 — CID 23776948

IUPAC(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
SMILESC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3)O[C@]12O
InChIInChI=1S/C29H34N2O5/c1-18-15-23-26(24-16-25(36-29(18,24)35)20-7-9-22(32)10-8-20)28(34)31(27(23)33)21-11-13-30(14-12-21)17-19-5-3-2-4-6-19/h2-10,18,21,23-26,32,35H,11-17H2,1H3/t18-,23-,24-,25-,26-,29+/m0/s1
InChIKeyKBQKNMBOFMSULN-SHTXCKOHSA-N
MW490.60 g/mol
LogP3.46
Rot. Bonds4

About (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

(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 (PubChem CID 23776948) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23776948
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name(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
SMILESC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3)O[C@]12O
InChIInChI=1S/C29H34N2O5/c1-18-15-23-26(24-16-25(36-29(18,24)35)20-7-9-22(32)10-8-20)28(34)31(27(23)33)21-11-13-30(14-12-21)17-19-5-3-2-4-6-19/h2-10,18,21,23-26,32,35H,11-17H2,1H3/t18-,23-,24-,25-,26-,29+/m0/s1
InChIKeyKBQKNMBOFMSULN-SHTXCKOHSA-N
XLogP3.46
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.46
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)-5a-hydroxy-7-(4-hydroxyphenyl)-5-methyl-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-(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)-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
(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,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-(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
(3aS,6S,6aS,10aR,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666642
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
2,8-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
2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4133629
2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4534308
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3)O[C@]12O.
What is the InChIKey of (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?
The InChIKey is KBQKNMBOFMSULN-SHTXCKOHSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-18-15-23-26(24-16-25(36-29(18,24)35)20-7-9-22(32)10-8-20)28(34)31(27(23)33)21-11-13-30(14-12-21)17-19-5-3-2-4-6-19/h2-10,18,21,23-26,32,35H,11-17H2,1H3/t18-,23-,24-,25-,26-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.60 g/mol, XLogP of 3.46, 4 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)-5a-hydroxy-7-(4-hydroxyphenyl)-5-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23776948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).