6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid

C30H43F3N4O5 — CID 118607434

About 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid

6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118607434) has the molecular formula C30H43F3N4O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 118607434
• Molecular Formula: C30H43F3N4O5
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.32
• IUPAC Name: 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(NC3CCN(C)CC3)cc(C3CCOCC3)nc2cc1OCCCN1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H42N4O3.C2HF3O2/c1-31-13-6-22(7-14-31)29-25-19-24(21-8-16-34-17-9-21)30-26-20-28(27(33-2)18-23(25)26)35-15-5-12-32-10-3-4-11-32;3-2(4,5)1(6)7/h18-22H,3-17H2,1-2H3,(H,29,30);(H,6,7)
• InChIKey: RSCIRLJZOFUDNH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 96.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid (CID 118607434) is 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid is COc1cc2c(NC3CCN(C)CC3)cc(C3CCOCC3)nc2cc1OCCCN1CCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is RSCIRLJZOFUDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O3.C2HF3O2/c1-31-13-6-22(7-14-31)29-25-19-24(21-8-16-34-17-9-21)30-26-20-28(27(33-2)18-23(25)26)35-15-5-12-32-10-3-4-11-32;3-2(4,5)1(6)7/h18-22H,3-17H2,1-2H3,(H,29,30);(H,6,7).

What are the key properties of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid?

6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 596.69 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118607434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).