[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid

C24H27F3N2O5 — CID 155827653

IUPAC[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnc2ccccc12)N1CC2(C1)OCCC2CCOCC1CC1
InChIInChI=1S/C22H26N2O3.C2HF3O2/c25-21(19-7-10-23-20-4-2-1-3-18(19)20)24-14-22(15-24)17(9-12-27-22)8-11-26-13-16-5-6-16;3-2(4,5)1(6)7/h1-4,7,10,16-17H,5-6,8-9,11-15H2;(H,6,7)
InChIKeyNCYNNGZFGHUUOA-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.92
Rot. Bonds6

About [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid

[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827653) has the molecular formula C24H27F3N2O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155827653
Molecular FormulaC24H27F3N2O5
Molecular Weight480.48 g/mol
Exact Mass480.19
IUPAC Name[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnc2ccccc12)N1CC2(C1)OCCC2CCOCC1CC1
InChIInChI=1S/C22H26N2O3.C2HF3O2/c25-21(19-7-10-23-20-4-2-1-3-18(19)20)24-14-22(15-24)17(9-12-27-22)8-11-26-13-16-5-6-16;3-2(4,5)1(6)7/h1-4,7,10,16-17H,5-6,8-9,11-15H2;(H,6,7)
InChIKeyNCYNNGZFGHUUOA-UHFFFAOYSA-N
XLogP3.92
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155827653) is [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnc2ccccc12)N1CC2(C1)OCCC2CCOCC1CC1.
What is the InChIKey of [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NCYNNGZFGHUUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.C2HF3O2/c25-21(19-7-10-23-20-4-2-1-3-18(19)20)24-14-22(15-24)17(9-12-27-22)8-11-26-13-16-5-6-16;3-2(4,5)1(6)7/h1-4,7,10,16-17H,5-6,8-9,11-15H2;(H,6,7).
What are the key properties of [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 480.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).