2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H29N3O4 — CID 10135564

About 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10135564) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 10135564
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: COc1cccc(O)c1N1CCN(CCCN2C(=O)C3CC=CCC3C2=O)CC1
• InChI: InChI=1S/C22H29N3O4/c1-29-19-9-4-8-18(26)20(19)24-14-12-23(13-15-24)10-5-11-25-21(27)16-6-2-3-7-17(16)22(25)28/h2-4,8-9,16-17,26H,5-7,10-15H2,1H3
• InChIKey: RAXVQVQRGUOQMA-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
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 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 10135564) is 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cccc(O)c1N1CCN(CCCN2C(=O)C3CC=CCC3C2=O)CC1.

What is the InChIKey of 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is RAXVQVQRGUOQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-29-19-9-4-8-18(26)20(19)24-14-12-23(13-15-24)10-5-11-25-21(27)16-6-2-3-7-17(16)22(25)28/h2-4,8-9,16-17,26H,5-7,10-15H2,1H3.

What are the key properties of 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 399.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10135564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).