8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid

C26H36F3N3O4 — CID 135185022

About 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid

8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 135185022) has the molecular formula C26H36F3N3O4 and a molecular weight of 511.59 g/mol. Its IUPAC name is 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 135185022
• Molecular Formula: C26H36F3N3O4
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.27
• IUPAC Name: 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c3c(c(NCC(C)C)nc2cc1OCCCN1CCCC1)CCC3.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H35N3O2.C2HF3O2/c1-17(2)16-25-24-19-9-6-8-18(19)20-14-22(28-3)23(15-21(20)26-24)29-13-7-12-27-10-4-5-11-27;3-2(4,5)1(6)7/h14-15,17H,4-13,16H2,1-3H3,(H,25,26);(H,6,7)
• InChIKey: RTRVNPGATMQPSG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	5.30
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 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid (CID 135185022) is 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid is COc1cc2c3c(c(NCC(C)C)nc2cc1OCCCN1CCCC1)CCC3.O=C(O)C(F)(F)F.

What is the InChIKey of 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is RTRVNPGATMQPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2.C2HF3O2/c1-17(2)16-25-24-19-9-6-8-18(19)20-14-22(28-3)23(15-21(20)26-24)29-13-7-12-27-10-4-5-11-27;3-2(4,5)1(6)7/h14-15,17H,4-13,16H2,1-3H3,(H,25,26);(H,6,7).

What are the key properties of 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid?

8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 511.59 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135185022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).