[(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate

C28H32F3N3O3 — CID 137479087

About [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate

[(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 137479087) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate
• PubChem CID: 137479087
• Molecular Formula: C28H32F3N3O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc2c(N[C@@H]3CC[C@H](OC(=O)C(F)(F)F)C3)c3ccccc3nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C28H32F3N3O3/c1-18-15-22-24(17-25(18)36-14-6-13-34-11-4-5-12-34)33-23-8-3-2-7-21(23)26(22)32-19-9-10-20(16-19)37-27(35)28(29,30)31/h2-3,7-8,15,17,19-20H,4-6,9-14,16H2,1H3,(H,32,33)/t19-,20+/m1/s1
• InChIKey: PSBPFFPZVZJTSV-UXHICEINSA-N
• XLogP: 6.00
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate (CID 137479087) is [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate is Cc1cc2c(N[C@@H]3CC[C@H](OC(=O)C(F)(F)F)C3)c3ccccc3nc2cc1OCCCN1CCCC1.

What is the InChIKey of [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate?

The InChIKey is PSBPFFPZVZJTSV-UXHICEINSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-18-15-22-24(17-25(18)36-14-6-13-34-11-4-5-12-34)33-23-8-3-2-7-21(23)26(22)32-19-9-10-20(16-19)37-27(35)28(29,30)31/h2-3,7-8,15,17,19-20H,4-6,9-14,16H2,1H3,(H,32,33)/t19-,20+/m1/s1.

What are the key properties of [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate?

[(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 515.58 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137479087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).