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

C31H45F3N4O4 — CID 118607487

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

2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118607487) has the molecular formula C31H45F3N4O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 118607487
• Molecular Formula: C31H45F3N4O4
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.34
• IUPAC Name: 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(NC3CCN(C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H44N4O2.C2HF3O2/c1-32-16-11-23(12-17-32)30-26-20-25(22-9-4-3-5-10-22)31-27-21-29(28(34-2)19-24(26)27)35-18-8-15-33-13-6-7-14-33;3-2(4,5)1(6)7/h19-23H,3-18H2,1-2H3,(H,30,31);(H,6,7)
• InChIKey: DBGYUEKJMCAOOB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
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 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid (CID 118607487) is 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid is COc1cc2c(NC3CCN(C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1.O=C(O)C(F)(F)F.

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

The InChIKey is DBGYUEKJMCAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O2.C2HF3O2/c1-32-16-11-23(12-17-32)30-26-20-25(22-9-4-3-5-10-22)31-27-21-29(28(34-2)19-24(26)27)35-18-8-15-33-13-6-7-14-33;3-2(4,5)1(6)7/h19-23H,3-18H2,1-2H3,(H,30,31);(H,6,7).

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

2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 594.72 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118607487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).