2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

C31H43ClN2O4 — CID 16800879

About 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 16800879) has the molecular formula C31H43ClN2O4 and a molecular weight of 543.15 g/mol. Its IUPAC name is 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
• PubChem CID: 16800879
• Molecular Formula: C31H43ClN2O4
• Molecular Weight: 543.15 g/mol
• Exact Mass: 542.29
• IUPAC Name: 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
• SMILES: CC1CCC(C(C)C)C(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)C1.Cl
• InChI: InChI=1S/C31H42N2O4.ClH/c1-20(2)25-11-10-21(3)16-28(25)37-19-24(34)18-32-14-12-22(13-15-32)17-33-30(35)26-8-4-6-23-7-5-9-27(29(23)26)31(33)36;/h4-9,20-22,24-25,28,34H,10-19H2,1-3H3;1H
• InChIKey: FDIXMRMBZGUCEH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.15
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The IUPAC name of 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (CID 16800879) is 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

What is the SMILES notation for 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The canonical SMILES for 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is CC1CCC(C(C)C)C(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)C1.Cl.

What is the InChIKey of 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The InChIKey is FDIXMRMBZGUCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4.ClH/c1-20(2)25-11-10-21(3)16-28(25)37-19-24(34)18-32-14-12-22(13-15-32)17-33-30(35)26-8-4-6-23-7-5-9-27(29(23)26)31(33)36;/h4-9,20-22,24-25,28,34H,10-19H2,1-3H3;1H.

What are the key properties of 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 543.15 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 16800879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).