(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C42H39N3O5 — CID 135832238

About (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135832238) has the molecular formula C42H39N3O5 and a molecular weight of 665.79 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 135832238
• Molecular Formula: C42H39N3O5
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.29
• IUPAC Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C42H39N3O5/c1-26-23-34-40(42(50)45(41(34)49)31-18-16-30(17-19-31)44-29-9-3-2-4-10-29)35(25-46)39(26)38(48)21-15-28(36-13-7-8-22-43-36)24-27-14-20-37(47)33-12-6-5-11-32(27)33/h2-14,16-20,22,24,34-35,38,40,44,46-48H,15,21,23,25H2,1H3/b28-24-/t34-,35+,38-,40-/m1/s1
• InChIKey: PEDUWULVKUACBT-LMJRAJGQSA-N
• XLogP: 7.50
• TPSA: 122.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
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-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135832238) is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1.

What is the InChIKey of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is PEDUWULVKUACBT-LMJRAJGQSA-N. The full InChI is InChI=1S/C42H39N3O5/c1-26-23-34-40(42(50)45(41(34)49)31-18-16-30(17-19-31)44-29-9-3-2-4-10-29)35(25-46)39(26)38(48)21-15-28(36-13-7-8-22-43-36)24-27-14-20-37(47)33-12-6-5-11-32(27)33/h2-14,16-20,22,24,34-35,38,40,44,46-48H,15,21,23,25H2,1H3/b28-24-/t34-,35+,38-,40-/m1/s1.

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

(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 665.79 g/mol, XLogP of 7.50, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135832238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).