1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride

C35H34ClN3O6 — CID 157437564

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride (PubChem CID 157437564) has the molecular formula C35H34ClN3O6 and a molecular weight of 628.13 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride
• PubChem CID: 157437564
• Molecular Formula: C35H34ClN3O6
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.21
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride
• SMILES: Cc1ccc(C(=O)Cc2ccc(Oc3ccc(CC(=O)C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)nc2)cc1.Cl
• InChI: InChI=1S/C35H33N3O6.ClH/c1-24-2-8-28(9-3-24)30(39)19-26-7-13-34(36-21-26)44-29-10-4-25(5-11-29)18-31(40)35(41)38-16-14-37(15-17-38)22-27-6-12-32-33(20-27)43-23-42-32;/h2-13,20-21H,14-19,22-23H2,1H3;1H
• InChIKey: DONOQXCQQOTRGD-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 98.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.13
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride (CID 157437564) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride is Cc1ccc(C(=O)Cc2ccc(Oc3ccc(CC(=O)C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)nc2)cc1.Cl.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride?

The InChIKey is DONOQXCQQOTRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6.ClH/c1-24-2-8-28(9-3-24)30(39)19-26-7-13-34(36-21-26)44-29-10-4-25(5-11-29)18-31(40)35(41)38-16-14-37(15-17-38)22-27-6-12-32-33(20-27)43-23-42-32;/h2-13,20-21H,14-19,22-23H2,1H3;1H.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride has a molecular weight of 628.13 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride is sourced from PubChem (CID 157437564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).