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

C28H38F3N3O4 — CID 135185132

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

6-cyclopentyl-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 135185132) has the molecular formula C28H38F3N3O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 6-cyclopentyl-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-cyclopentyl-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: 135185132
• Molecular Formula: C28H38F3N3O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.28
• IUPAC Name: 6-cyclopentyl-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(C4CCCC4)nc2cc1OCCCN1CCCC1)CCCCN3.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H37N3O2.C2HF3O2/c1-30-23-17-21-22(18-24(23)31-16-8-15-29-13-6-7-14-29)28-25(19-9-2-3-10-19)20-11-4-5-12-27-26(20)21;3-2(4,5)1(6)7/h17-19,27H,2-16H2,1H3;(H,6,7)
• InChIKey: VRIIKRUXDFASLJ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	6.15
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-cyclopentyl-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-cyclopentyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid (CID 135185132) is 6-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C4CCCC4)nc2cc1OCCCN1CCCC1)CCCCN3.O=C(O)C(F)(F)F.

What is the InChIKey of 6-cyclopentyl-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 VRIIKRUXDFASLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2.C2HF3O2/c1-30-23-17-21-22(18-24(23)31-16-8-15-29-13-6-7-14-29)28-25(19-9-2-3-10-19)20-11-4-5-12-27-26(20)21;3-2(4,5)1(6)7/h17-19,27H,2-16H2,1H3;(H,6,7).

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

6-cyclopentyl-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 537.62 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-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 135185132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).