6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid

C26H34F3N3O4 — CID 135185045

About 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid

6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid (PubChem CID 135185045) has the molecular formula C26H34F3N3O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid
• PubChem CID: 135185045
• Molecular Formula: C26H34F3N3O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.25
• IUPAC Name: 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c3c(c(C4CC4)nc2cc1OCCCN1CCCC1)CCCCN3.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33N3O2.C2HF3O2/c1-28-21-15-19-20(16-22(21)29-14-6-13-27-11-4-5-12-27)26-23(17-8-9-17)18-7-2-3-10-25-24(18)19;3-2(4,5)1(6)7/h15-17,25H,2-14H2,1H3;(H,6,7)
• InChIKey: BHTIQUPPBAAXAS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid (CID 135185045) is 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid is COc1cc2c3c(c(C4CC4)nc2cc1OCCCN1CCCC1)CCCCN3.O=C(O)C(F)(F)F.

What is the InChIKey of 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid?

The InChIKey is BHTIQUPPBAAXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.C2HF3O2/c1-28-21-15-19-20(16-22(21)29-14-6-13-27-11-4-5-12-27)26-23(17-8-9-17)18-7-2-3-10-25-24(18)19;3-2(4,5)1(6)7/h15-17,25H,2-14H2,1H3;(H,6,7).

What are the key properties of 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid?

6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid has a molecular weight of 509.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135185045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).