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

C41H50N2O5 — CID 23918501

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

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918501) has the molecular formula C41H50N2O5 and a molecular weight of 650.86 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23918501
• Molecular Formula: C41H50N2O5
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.37
• IUPAC Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)CC)[C@H](CO)[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C41H50N2O5/c1-3-10-30-24-34-39(41(48)43(40(34)47)31-19-21-42(22-20-31)25-28-11-6-5-7-12-28)35(26-44)38(30)37(46)17-15-27(4-2)23-29-16-18-36(45)33-14-9-8-13-32(29)33/h5-9,11-14,16,18,23,31,34-35,37,39,44-46H,3-4,10,15,17,19-22,24-26H2,1-2H3/b27-23+/t34-,35+,37-,39-/m1/s1
• InChIKey: JXILZGGOQZWANI-LLCOALKMSA-N
• XLogP: 6.85
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918501) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)CC)[C@H](CO)[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1.

What is the InChIKey of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is JXILZGGOQZWANI-LLCOALKMSA-N. The full InChI is InChI=1S/C41H50N2O5/c1-3-10-30-24-34-39(41(48)43(40(34)47)31-19-21-42(22-20-31)25-28-11-6-5-7-12-28)35(26-44)38(30)37(46)17-15-27(4-2)23-29-16-18-36(45)33-14-9-8-13-32(29)33/h5-9,11-14,16,18,23,31,34-35,37,39,44-46H,3-4,10,15,17,19-22,24-26H2,1-2H3/b27-23+/t34-,35+,37-,39-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 650.86 g/mol, XLogP of 6.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).