[3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

C37H37BN2O7 — CID 135779608

About [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

[3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (PubChem CID 135779608) has the molecular formula C37H37BN2O7 and a molecular weight of 632.52 g/mol. Its IUPAC name is [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• PubChem CID: 135779608
• Molecular Formula: C37H37BN2O7
• Molecular Weight: 632.52 g/mol
• Exact Mass: 632.27
• IUPAC Name: [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• SMILES: CCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C37H37BN2O7/c1-2-22-19-29-35(37(45)40(36(29)44)26-9-7-8-25(20-26)38(46)47)30(21-41)34(22)33(43)16-14-24(31-12-5-6-17-39-31)18-23-13-15-32(42)28-11-4-3-10-27(23)28/h3-13,15,17-18,20,29-30,33,35,41-43,46-47H,2,14,16,19,21H2,1H3/b24-18-/t29-,30+,33-,35-/m1/s1
• InChIKey: WFPRQUNKSVYNFV-AWQGFNSHSA-N
• XLogP: 3.83
• TPSA: 151.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (CID 135779608) is [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is CCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1.

What is the InChIKey of [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The InChIKey is WFPRQUNKSVYNFV-AWQGFNSHSA-N. The full InChI is InChI=1S/C37H37BN2O7/c1-2-22-19-29-35(37(45)40(36(29)44)26-9-7-8-25(20-26)38(46)47)30(21-41)34(22)33(43)16-14-24(31-12-5-6-17-39-31)18-23-13-15-32(42)28-11-4-3-10-27(23)28/h3-13,15,17-18,20,29-30,33,35,41-43,46-47H,2,14,16,19,21H2,1H3/b24-18-/t29-,30+,33-,35-/m1/s1.

What are the key properties of [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid has a molecular weight of 632.52 g/mol, XLogP of 3.83, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 135779608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).