2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid

C31H41F3N4O4 — CID 130345934

About 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid

2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid (PubChem CID 130345934) has the molecular formula C31H41F3N4O4 and a molecular weight of 590.69 g/mol. Its IUPAC name is 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 130345934
• Molecular Formula: C31H41F3N4O4
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.31
• IUPAC Name: 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(NC3CCN(C(C)C)CC3)c3ccccc3nc2cc1OCCCN1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H40N4O2.C2HF3O2/c1-21(2)33-16-11-22(12-17-33)30-29-23-9-4-5-10-25(23)31-26-20-28(27(34-3)19-24(26)29)35-18-8-15-32-13-6-7-14-32;3-2(4,5)1(6)7/h4-5,9-10,19-22H,6-8,11-18H2,1-3H3,(H,30,31);(H,6,7)
• InChIKey: FPMDPUBBGDGWIA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
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 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid (CID 130345934) is 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid is COc1cc2c(NC3CCN(C(C)C)CC3)c3ccccc3nc2cc1OCCCN1CCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid?

The InChIKey is FPMDPUBBGDGWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2.C2HF3O2/c1-21(2)33-16-11-22(12-17-33)30-29-23-9-4-5-10-25(23)31-26-20-28(27(34-3)19-24(26)29)35-18-8-15-32-13-6-7-14-32;3-2(4,5)1(6)7/h4-5,9-10,19-22H,6-8,11-18H2,1-3H3,(H,30,31);(H,6,7).

What are the key properties of 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid?

2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid has a molecular weight of 590.69 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130345934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).