(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C39H44N2O4 — CID 23805850

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805850) has the molecular formula C39H44N2O4 and a molecular weight of 604.79 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23805850
• Molecular Formula: C39H44N2O4
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.33
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
• InChI: InChI=1S/C39H44N2O4/c1-3-26(22-28-14-15-34(42)31-12-8-7-11-30(28)31)13-16-35-36-25(2)21-32-37(33(36)24-45-35)39(44)41(38(32)43)29-17-19-40(20-18-29)23-27-9-5-4-6-10-27/h4-12,14-15,22,29,32-33,35,37,42H,3,13,16-21,23-24H2,1-2H3/b26-22+/t32-,33+,35-,37-/m1/s1
• InChIKey: MCTAOHDZNYARBE-AFBJFTASSA-N
• XLogP: 7.12
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805850) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12.

What is the InChIKey of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is MCTAOHDZNYARBE-AFBJFTASSA-N. The full InChI is InChI=1S/C39H44N2O4/c1-3-26(22-28-14-15-34(42)31-12-8-7-11-30(28)31)13-16-35-36-25(2)21-32-37(33(36)24-45-35)39(44)41(38(32)43)29-17-19-40(20-18-29)23-27-9-5-4-6-10-27/h4-12,14-15,22,29,32-33,35,37,42H,3,13,16-21,23-24H2,1-2H3/b26-22+/t32-,33+,35-,37-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 604.79 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).