[1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate

C26H38N3O7P — CID 91423048

About [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate

[1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate (PubChem CID 91423048) has the molecular formula C26H38N3O7P and a molecular weight of 535.58 g/mol. Its IUPAC name is [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate
• PubChem CID: 91423048
• Molecular Formula: C26H38N3O7P
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.24
• IUPAC Name: [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate
• SMILES: O=P(O)(O)OC(CN1CCN(c2ccccc2OC2CCCC2)CC1)Cn1c(O)c2c(c1O)CCCC2
• InChI: InChI=1S/C26H38N3O7P/c30-25-21-9-3-4-10-22(21)26(31)29(25)18-20(36-37(32,33)34)17-27-13-15-28(16-14-27)23-11-5-6-12-24(23)35-19-7-1-2-8-19/h5-6,11-12,19-20,30-31H,1-4,7-10,13-18H2,(H2,32,33,34)
• InChIKey: WUMAVCQIJGZHKN-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 127.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate?

The IUPAC name of [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate (CID 91423048) is [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate?

The canonical SMILES for [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate is O=P(O)(O)OC(CN1CCN(c2ccccc2OC2CCCC2)CC1)Cn1c(O)c2c(c1O)CCCC2.

What is the InChIKey of [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate?

The InChIKey is WUMAVCQIJGZHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N3O7P/c30-25-21-9-3-4-10-22(21)26(31)29(25)18-20(36-37(32,33)34)17-27-13-15-28(16-14-27)23-11-5-6-12-24(23)35-19-7-1-2-8-19/h5-6,11-12,19-20,30-31H,1-4,7-10,13-18H2,(H2,32,33,34).

What are the key properties of [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate?

[1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate has a molecular weight of 535.58 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 91423048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).