(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C39H44FN3O5 — CID 135779590

About (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135779590) has the molecular formula C39H44FN3O5 and a molecular weight of 653.80 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 135779590
• Molecular Formula: C39H44FN3O5
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.33
• IUPAC Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C39H44FN3O5/c1-2-27-22-30-37(39(48)43(38(30)47)29-15-18-42(19-16-29)23-25-8-4-3-5-9-25)31(24-44)36(27)35(46)14-12-28(33-10-6-7-17-41-33)20-26-11-13-34(45)32(40)21-26/h3-11,13,17,20-21,29-31,35,37,44-46H,2,12,14-16,18-19,22-24H2,1H3/b28-20-/t30-,31+,35-,37-/m1/s1
• InChIKey: PWIFCINBWCTNFC-OFTNTIAVSA-N
• XLogP: 5.59
• TPSA: 114.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135779590) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[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)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is PWIFCINBWCTNFC-OFTNTIAVSA-N. The full InChI is InChI=1S/C39H44FN3O5/c1-2-27-22-30-37(39(48)43(38(30)47)29-15-18-42(19-16-29)23-25-8-4-3-5-9-25)31(24-44)36(27)35(46)14-12-28(33-10-6-7-17-41-33)20-26-11-13-34(45)32(40)21-26/h3-11,13,17,20-21,29-31,35,37,44-46H,2,12,14-16,18-19,22-24H2,1H3/b28-20-/t30-,31+,35-,37-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 653.80 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135779590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).