2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C38H52N6O2 — CID 71813135

About 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 71813135) has the molecular formula C38H52N6O2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 71813135
• Molecular Formula: C38H52N6O2
• Molecular Weight: 624.87 g/mol
• Exact Mass: 624.42
• IUPAC Name: 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCCN1CCN(CCCN)CC1
• InChI: InChI=1S/C38H52N6O2/c1-5-42(6-2)29-15-17-33-35(27-29)46-36-28-30(43(7-3)8-4)16-18-34(36)38(33)32-14-10-9-13-31(32)37(45)44(38)22-12-21-41-25-23-40(24-26-41)20-11-19-39/h9-10,13-18,27-28H,5-8,11-12,19-26,39H2,1-4H3
• InChIKey: UIPAKQVIMGVBLY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.87
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 71813135) is 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

What is the SMILES notation for 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

The canonical SMILES for 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCCN1CCN(CCCN)CC1.

What is the InChIKey of 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

The InChIKey is UIPAKQVIMGVBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O2/c1-5-42(6-2)29-15-17-33-35(27-29)46-36-28-30(43(7-3)8-4)16-18-34(36)38(33)32-14-10-9-13-31(32)37(45)44(38)22-12-21-41-25-23-40(24-26-41)20-11-19-39/h9-10,13-18,27-28H,5-8,11-12,19-26,39H2,1-4H3.

What are the key properties of 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 624.87 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 71813135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).