N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C37H48F6N4O8 — CID 87544299

About N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87544299) has the molecular formula C37H48F6N4O8 and a molecular weight of 790.80 g/mol. Its IUPAC name is N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87544299
• Molecular Formula: C37H48F6N4O8
• Molecular Weight: 790.80 g/mol
• Exact Mass: 790.34
• IUPAC Name: N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cccc(CCNCCC(=O)N(CCNCCc2ccc(O)c3[nH]c(=O)ccc23)C2CCCCCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H46N4O4.2C2HF3O2/c1-2-41-28-11-7-8-25(24-28)16-19-34-21-18-32(40)37(27-9-5-3-4-6-10-27)23-22-35-20-17-26-12-14-30(38)33-29(26)13-15-31(39)36-33;2*3-2(4,5)1(6)7/h7-8,11-15,24,27,34-35,38H,2-6,9-10,16-23H2,1H3,(H,36,39);2*(H,6,7)
• InChIKey: RMPSBWIYQKLFJK-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 181.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.80
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
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 N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87544299) is N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cccc(CCNCCC(=O)N(CCNCCc2ccc(O)c3[nH]c(=O)ccc23)C2CCCCCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RMPSBWIYQKLFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O4.2C2HF3O2/c1-2-41-28-11-7-8-25(24-28)16-19-34-21-18-32(40)37(27-9-5-3-4-6-10-27)23-22-35-20-17-26-12-14-30(38)33-29(26)13-15-31(39)36-33;2*3-2(4,5)1(6)7/h7-8,11-15,24,27,34-35,38H,2-6,9-10,16-23H2,1H3,(H,36,39);2*(H,6,7).

What are the key properties of N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 790.80 g/mol, XLogP of 5.80, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87544299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).