2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C27H27N3O6 — CID 42443516

About 2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 42443516) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 42443516
• Molecular Formula: C27H27N3O6
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.19
• IUPAC Name: 2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C27H27N3O6/c31-21(17-36-22-9-7-20(8-10-22)30(34)35)16-28-13-11-18(12-14-28)15-29-26(32)23-5-1-3-19-4-2-6-24(25(19)23)27(29)33/h1-10,18,21,31H,11-17H2/t21-/m0/s1
• InChIKey: WLZRJTMGYVJMOY-NRFANRHFSA-N
• XLogP: 3.50
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 42443516) is 2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1.

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

The InChIKey is WLZRJTMGYVJMOY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27N3O6/c31-21(17-36-22-9-7-20(8-10-22)30(34)35)16-28-13-11-18(12-14-28)15-29-26(32)23-5-1-3-19-4-2-6-24(25(19)23)27(29)33/h1-10,18,21,31H,11-17H2/t21-/m0/s1.

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

2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 489.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 42443516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).