4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C26H33F3N4O5 — CID 130345867

About 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 130345867) has the molecular formula C26H33F3N4O5 and a molecular weight of 538.57 g/mol. Its IUPAC name is 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 130345867
• Molecular Formula: C26H33F3N4O5
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.24
• IUPAC Name: 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(NC3CNC(=O)C3)c3c(nc2cc1OCCCN1CCCC1)CCC3.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32N4O3.C2HF3O2/c1-30-21-13-18-20(14-22(21)31-11-5-10-28-8-2-3-9-28)27-19-7-4-6-17(19)24(18)26-16-12-23(29)25-15-16;3-2(4,5)1(6)7/h13-14,16H,2-12,15H2,1H3,(H,25,29)(H,26,27);(H,6,7)
• InChIKey: XBUWGZUKKDFFQG-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 130345867) is 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is COc1cc2c(NC3CNC(=O)C3)c3c(nc2cc1OCCCN1CCCC1)CCC3.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is XBUWGZUKKDFFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.C2HF3O2/c1-30-21-13-18-20(14-22(21)31-11-5-10-28-8-2-3-9-28)27-19-7-4-6-17(19)24(18)26-16-12-23(29)25-15-16;3-2(4,5)1(6)7/h13-14,16H,2-12,15H2,1H3,(H,25,29)(H,26,27);(H,6,7).

What are the key properties of 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 538.57 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130345867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).