2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

C26H38ClN3O5 — CID 69078029

About 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (PubChem CID 69078029) has the molecular formula C26H38ClN3O5 and a molecular weight of 508.06 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
• PubChem CID: 69078029
• Molecular Formula: C26H38ClN3O5
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.25
• IUPAC Name: 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
• SMILES: Cl.O=C1C2C(O)CCC(O)C2C(=O)N1CCCN1CCN(c2ccccc2OC2CCCC2)CC1
• InChI: InChI=1S/C26H37N3O5.ClH/c30-20-10-11-21(31)24-23(20)25(32)29(26(24)33)13-5-12-27-14-16-28(17-15-27)19-8-3-4-9-22(19)34-18-6-1-2-7-18;/h3-4,8-9,18,20-21,23-24,30-31H,1-2,5-7,10-17H2;1H
• InChIKey: YMYAXTSTOCRNDX-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?

The IUPAC name of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (CID 69078029) is 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.

What is the SMILES notation for 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?

The canonical SMILES for 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is Cl.O=C1C2C(O)CCC(O)C2C(=O)N1CCCN1CCN(c2ccccc2OC2CCCC2)CC1.

What is the InChIKey of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?

The InChIKey is YMYAXTSTOCRNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5.ClH/c30-20-10-11-21(31)24-23(20)25(32)29(26(24)33)13-5-12-27-14-16-28(17-15-27)19-8-3-4-9-22(19)34-18-6-1-2-7-18;/h3-4,8-9,18,20-21,23-24,30-31H,1-2,5-7,10-17H2;1H.

What are the key properties of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?

2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride has a molecular weight of 508.06 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 69078029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).