(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

C31H37BrN2O5 — CID 23946973

IUPAC(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
SMILESCCC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(Br)ccc3O)O[C@]12O
InChIInChI=1S/C31H37BrN2O5/c1-2-6-20-15-24-28(25-17-27(39-31(20,25)38)23-16-21(32)9-10-26(23)35)30(37)34(29(24)36)22-11-13-33(14-12-22)18-19-7-4-3-5-8-19/h3-5,7-10,16,20,22,24-25,27-28,35,38H,2,6,11-15,17-18H2,1H3/t20-,24-,25-,27-,28-,31+/m0/s1
InChIKeyGKYKDEZUTFKSMK-NBNVTJIFSA-N
MW597.55 g/mol
LogP5.01
Rot. Bonds6

About (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

(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 (PubChem CID 23946973) has the molecular formula C31H37BrN2O5 and a molecular weight of 597.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23946973
Molecular FormulaC31H37BrN2O5
Molecular Weight597.55 g/mol
Exact Mass596.19
IUPAC Name(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
SMILESCCC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(Br)ccc3O)O[C@]12O
InChIInChI=1S/C31H37BrN2O5/c1-2-6-20-15-24-28(25-17-27(39-31(20,25)38)23-16-21(32)9-10-26(23)35)30(37)34(29(24)36)22-11-13-33(14-12-22)18-19-7-4-3-5-8-19/h3-5,7-10,16,20,22,24-25,27-28,35,38H,2,6,11-15,17-18H2,1H3/t20-,24-,25-,27-,28-,31+/m0/s1
InChIKeyGKYKDEZUTFKSMK-NBNVTJIFSA-N
XLogP5.01
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 55.01
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)-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 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,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)-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-(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)-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
2-(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4160777
2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118503
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
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23974992
(3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23975017
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23776999

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(Br)ccc3O)O[C@]12O.
What is the InChIKey of (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?
The InChIKey is GKYKDEZUTFKSMK-NBNVTJIFSA-N. The full InChI is InChI=1S/C31H37BrN2O5/c1-2-6-20-15-24-28(25-17-27(39-31(20,25)38)23-16-21(32)9-10-26(23)35)30(37)34(29(24)36)22-11-13-33(14-12-22)18-19-7-4-3-5-8-19/h3-5,7-10,16,20,22,24-25,27-28,35,38H,2,6,11-15,17-18H2,1H3/t20-,24-,25-,27-,28-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 597.55 g/mol, XLogP of 5.01, 6 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)-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 is sourced from PubChem (CID 23946973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).