2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C31H36N2O4 — CID 42443497

About 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 42443497) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 42443497
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• SMILES: Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
• InChI: InChI=1S/C31H36N2O4/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/h4-11,16,20,22,24,34H,12-15,17-19H2,1-3H3/t24-/m1/s1
• InChIKey: LTIGBEPXXOGOFS-XMMPIXPASA-N
• XLogP: 5.02
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.02
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-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 42443497) is 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.

What is the InChIKey of 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is LTIGBEPXXOGOFS-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36N2O4/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/h4-11,16,20,22,24,34H,12-15,17-19H2,1-3H3/t24-/m1/s1.

What are the key properties of 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 500.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 42443497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).