(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C35H41ClN2O4 — CID 23918690

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)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-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23918690) has the molecular formula C35H41ClN2O4 and a molecular weight of 589.18 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)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-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23918690
• Molecular Formula: C35H41ClN2O4
• Molecular Weight: 589.18 g/mol
• Exact Mass: 588.28
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC/C(=C\c1ccc(O)cc1Cl)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/C35H41ClN2O4/c1-3-23(18-25-10-11-27(39)19-30(25)36)9-12-31-32-22(2)17-28-33(29(32)21-42-31)35(41)38(34(28)40)26-13-15-37(16-14-26)20-24-7-5-4-6-8-24/h4-8,10-11,18-19,26,28-29,31,33,39H,3,9,12-17,20-21H2,1-2H3/b23-18+/t28-,29+,31-,33-/m1/s1
• InChIKey: INCHSXNRRRBKES-KFMILTRZSA-N
• XLogP: 6.62
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.18
LogP ≤ 5	6.62
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-[(2-chloro-4-hydroxyphenyl)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-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23918690) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)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-[(2-chloro-4-hydroxyphenyl)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-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1ccc(O)cc1Cl)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-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is INCHSXNRRRBKES-KFMILTRZSA-N. The full InChI is InChI=1S/C35H41ClN2O4/c1-3-23(18-25-10-11-27(39)19-30(25)36)9-12-31-32-22(2)17-28-33(29(32)21-42-31)35(41)38(34(28)40)26-13-15-37(16-14-26)20-24-7-5-4-6-8-24/h4-8,10-11,18-19,26,28-29,31,33,39H,3,9,12-17,20-21H2,1-2H3/b23-18+/t28-,29+,31-,33-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)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-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 589.18 g/mol, XLogP of 6.62, 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-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23918690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).