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

C34H35FN2O5 — CID 135754839

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

(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135754839) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 135754839
• Molecular Formula: C34H35FN2O5
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.25
• IUPAC Name: (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C34H35FN2O5/c1-2-8-23-19-25-32(34(42)37(33(25)41)24-9-4-3-5-10-24)26(20-38)31(23)30(40)15-13-22(28-11-6-7-16-36-28)17-21-12-14-29(39)27(35)18-21/h3-7,9-12,14,16-18,25-26,30,32,38-40H,2,8,13,15,19-20H2,1H3/b22-17-/t25-,26+,30-,32-/m1/s1
• InChIKey: PEMCVDUHPNTMFR-OVYQMGHTSA-N
• XLogP: 5.52
• TPSA: 110.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	5.52
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)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135754839) is (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1.

What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is PEMCVDUHPNTMFR-OVYQMGHTSA-N. The full InChI is InChI=1S/C34H35FN2O5/c1-2-8-23-19-25-32(34(42)37(33(25)41)24-9-4-3-5-10-24)26(20-38)31(23)30(40)15-13-22(28-11-6-7-16-36-28)17-21-12-14-29(39)27(35)18-21/h3-7,9-12,14,16-18,25-26,30,32,38-40H,2,8,13,15,19-20H2,1H3/b22-17-/t25-,26+,30-,32-/m1/s1.

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

(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 570.66 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135754839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).