[2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate

C29H34F3N3O5 — CID 68707600

IUPAC[2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
SMILESCC(C)N(CCNCCc1ccc(OC(=O)C(F)(F)F)c2[nH]c(=O)ccc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C29H34F3N3O5/c1-20(2)35(26(37)14-19-39-18-13-21-6-4-3-5-7-21)17-16-33-15-12-22-8-10-24(40-28(38)29(30,31)32)27-23(22)9-11-25(36)34-27/h3-11,20,33H,12-19H2,1-2H3,(H,34,36)
InChIKeyFDUZWBRKJFZESG-UHFFFAOYSA-N
MW561.60 g/mol
LogP4.01
Rot. Bonds14

About [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate

[2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate (PubChem CID 68707600) has the molecular formula C29H34F3N3O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
PubChem CID68707600
Molecular FormulaC29H34F3N3O5
Molecular Weight561.60 g/mol
Exact Mass561.25
IUPAC Name[2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
SMILESCC(C)N(CCNCCc1ccc(OC(=O)C(F)(F)F)c2[nH]c(=O)ccc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C29H34F3N3O5/c1-20(2)35(26(37)14-19-39-18-13-21-6-4-3-5-7-21)17-16-33-15-12-22-8-10-24(40-28(38)29(30,31)32)27-23(22)9-11-25(36)34-27/h3-11,20,33H,12-19H2,1-2H3,(H,34,36)
InChIKeyFDUZWBRKJFZESG-UHFFFAOYSA-N
XLogP4.01
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate (CID 68707600) is [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate is CC(C)N(CCNCCc1ccc(OC(=O)C(F)(F)F)c2[nH]c(=O)ccc12)C(=O)CCOCCc1ccccc1.
What is the InChIKey of [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?
The InChIKey is FDUZWBRKJFZESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O5/c1-20(2)35(26(37)14-19-39-18-13-21-6-4-3-5-7-21)17-16-33-15-12-22-8-10-24(40-28(38)29(30,31)32)27-23(22)9-11-25(36)34-27/h3-11,20,33H,12-19H2,1-2H3,(H,34,36).
What are the key properties of [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?
[2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate has a molecular weight of 561.60 g/mol, XLogP of 4.01, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-5-[2-[2-[3-(2-phenylethoxy)propanoyl-propan-2-ylamino]ethylamino]ethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68707600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).