2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

C30H35ClN2O6 — CID 15945749

About 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 15945749) has the molecular formula C30H35ClN2O6 and a molecular weight of 555.07 g/mol. Its IUPAC name is 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
• PubChem CID: 15945749
• Molecular Formula: C30H35ClN2O6
• Molecular Weight: 555.07 g/mol
• Exact Mass: 554.22
• IUPAC Name: 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
• SMILES: COc1ccc(COCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1OC.Cl
• InChI: InChI=1S/C30H34N2O6.ClH/c1-36-26-10-9-21(15-27(26)37-2)18-38-19-23(33)17-31-13-11-20(12-14-31)16-32-29(34)24-7-3-5-22-6-4-8-25(28(22)24)30(32)35;/h3-10,15,20,23,33H,11-14,16-19H2,1-2H3;1H
• InChIKey: NPYKRISMGXCHRP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.07
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
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-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The IUPAC name of 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (CID 15945749) is 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

What is the SMILES notation for 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The canonical SMILES for 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is COc1ccc(COCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1OC.Cl.

What is the InChIKey of 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The InChIKey is NPYKRISMGXCHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6.ClH/c1-36-26-10-9-21(15-27(26)37-2)18-38-19-23(33)17-31-13-11-20(12-14-31)16-32-29(34)24-7-3-5-22-6-4-8-25(28(22)24)30(32)35;/h3-10,15,20,23,33H,11-14,16-19H2,1-2H3;1H.

What are the key properties of 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 555.07 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 15945749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).