2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

C48H51N5O4 — CID 162370927

About 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 162370927) has the molecular formula C48H51N5O4 and a molecular weight of 761.97 g/mol. Its IUPAC name is 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 162370927
• Molecular Formula: C48H51N5O4
• Molecular Weight: 761.97 g/mol
• Exact Mass: 761.39
• IUPAC Name: 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
• InChI: InChI=1S/C48H51N5O4/c1-5-49(6-2)32-20-23-39-42(30-32)57-43-31-33(50(7-3)8-4)21-24-40(43)48(39)38-19-11-10-16-34(38)47(56)53(48)29-15-28-52-45(54)36-18-14-17-35-41(51-26-12-9-13-27-51)25-22-37(44(35)36)46(52)55/h10-11,14,16-25,30-31H,5-9,12-13,15,26-29H2,1-4H3
• InChIKey: LBNMINNRAXVIFS-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 76.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.97
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 162370927) is 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O.

What is the InChIKey of 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is LBNMINNRAXVIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N5O4/c1-5-49(6-2)32-20-23-39-42(30-32)57-43-31-33(50(7-3)8-4)21-24-40(43)48(39)38-19-11-10-16-34(38)47(56)53(48)29-15-28-52-45(54)36-18-14-17-35-41(51-26-12-9-13-27-51)25-22-37(44(35)36)46(52)55/h10-11,14,16-25,30-31H,5-9,12-13,15,26-29H2,1-4H3.

What are the key properties of 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?

2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 761.97 g/mol, XLogP of 9.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 162370927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).