(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

C29H33ClN2O5 — CID 23919021

IUPAC(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
SMILESC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3Cl)O[C@]12O
InChIInChI=1S/C29H33ClN2O5/c1-17-13-22-26(23-15-25(37-29(17,23)36)21-8-7-20(33)14-24(21)30)28(35)32(27(22)34)19-9-11-31(12-10-19)16-18-5-3-2-4-6-18/h2-8,14,17,19,22-23,25-26,33,36H,9-13,15-16H2,1H3/t17-,22-,23-,25-,26-,29+/m0/s1
InChIKeyCTGHZGVIPBLTAB-VKQGYWGGSA-N
MW525.05 g/mol
LogP4.12
Rot. Bonds4

About (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

(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 (PubChem CID 23919021) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23919021
Molecular FormulaC29H33ClN2O5
Molecular Weight525.05 g/mol
Exact Mass524.21
IUPAC Name(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
SMILESC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3Cl)O[C@]12O
InChIInChI=1S/C29H33ClN2O5/c1-17-13-22-26(23-15-25(37-29(17,23)36)21-8-7-20(33)14-24(21)30)28(35)32(27(22)34)19-9-11-31(12-10-19)16-18-5-3-2-4-6-18/h2-8,14,17,19,22-23,25-26,33,36H,9-13,15-16H2,1H3/t17-,22-,23-,25-,26-,29+/m0/s1
InChIKeyCTGHZGVIPBLTAB-VKQGYWGGSA-N
XLogP4.12
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 54.12
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-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-5-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)cc3Cl)O[C@]12O.
What is the InChIKey of (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?
The InChIKey is CTGHZGVIPBLTAB-VKQGYWGGSA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-17-13-22-26(23-15-25(37-29(17,23)36)21-8-7-20(33)14-24(21)30)28(35)32(27(22)34)19-9-11-31(12-10-19)16-18-5-3-2-4-6-18/h2-8,14,17,19,22-23,25-26,33,36H,9-13,15-16H2,1H3/t17-,22-,23-,25-,26-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.05 g/mol, XLogP of 4.12, 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)-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 is sourced from PubChem (CID 23919021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).