2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C33H31N3O4 — CID 46889670

About 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 46889670) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 46889670
• Molecular Formula: C33H31N3O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.23
• IUPAC Name: 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
• InChI: InChI=1S/C33H31N3O4/c37-23(20-40-29-13-5-12-28-31(29)24-8-1-2-11-27(24)34-28)19-35-16-14-21(15-17-35)18-36-32(38)25-9-3-6-22-7-4-10-26(30(22)25)33(36)39/h1-13,21,23,34,37H,14-20H2
• InChIKey: LMZLCWZGOBCEDV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 85.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 46889670) is 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1.

What is the InChIKey of 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is LMZLCWZGOBCEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c37-23(20-40-29-13-5-12-28-31(29)24-8-1-2-11-27(24)34-28)19-35-16-14-21(15-17-35)18-36-32(38)25-9-3-6-22-7-4-10-26(30(22)25)33(36)39/h1-13,21,23,34,37H,14-20H2.

What are the key properties of 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 533.63 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 46889670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).