4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid

C28H33F3N4O5 — CID 130345877

About 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid

4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 130345877) has the molecular formula C28H33F3N4O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 130345877
• Molecular Formula: C28H33F3N4O5
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.24
• IUPAC Name: 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(NC3CCNC(=O)C3)c3ccccc3nc2cc1OCCCN1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32N4O3.C2HF3O2/c1-32-23-16-20-22(17-24(23)33-14-6-13-30-11-4-5-12-30)29-21-8-3-2-7-19(21)26(20)28-18-9-10-27-25(31)15-18;3-2(4,5)1(6)7/h2-3,7-8,16-18H,4-6,9-15H2,1H3,(H,27,31)(H,28,29);(H,6,7)
• InChIKey: DOWLATWXZRHCQY-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid (CID 130345877) is 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid is COc1cc2c(NC3CCNC(=O)C3)c3ccccc3nc2cc1OCCCN1CCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is DOWLATWXZRHCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3.C2HF3O2/c1-32-23-16-20-22(17-24(23)33-14-6-13-30-11-4-5-12-30)29-21-8-3-2-7-19(21)26(20)28-18-9-10-27-25(31)15-18;3-2(4,5)1(6)7/h2-3,7-8,16-18H,4-6,9-15H2,1H3,(H,27,31)(H,28,29);(H,6,7).

What are the key properties of 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid?

4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 562.59 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130345877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).