8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C20H23F3N2O4 — CID 171693549

IUPAC8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CCOC2(C1)CN(Cc1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O2.C2HF3O2/c1-21-16-8-9-22-18(10-16)12-20(13-18)11-15-7-6-14-4-2-3-5-17(14)19-15;3-2(4,5)1(6)7/h2-7,16H,8-13H2,1H3;(H,6,7)
InChIKeyPQRHYZDLHWTCLN-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.25
Rot. Bonds3

About 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 171693549) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID171693549
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CCOC2(C1)CN(Cc1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O2.C2HF3O2/c1-21-16-8-9-22-18(10-16)12-20(13-18)11-15-7-6-14-4-2-3-5-17(14)19-15;3-2(4,5)1(6)7/h2-7,16H,8-13H2,1H3;(H,6,7)
InChIKeyPQRHYZDLHWTCLN-UHFFFAOYSA-N
XLogP3.25
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155833679
8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155833354
8-pyrazin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155830651
(8S)-8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124828466
N,N-dimethyl-2-[[2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]acetamide
CID 133141294
2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155869013
(8R)-8-pyridin-3-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124827142
(8R)-8-methoxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124802664
2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860800
8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155848070
(3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 171696529
2-[(4-methoxyphenyl)methyl]-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155834762

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 171693549) is 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is COC1CCOC2(C1)CN(Cc1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is PQRHYZDLHWTCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.C2HF3O2/c1-21-16-8-9-22-18(10-16)12-20(13-18)11-15-7-6-14-4-2-3-5-17(14)19-15;3-2(4,5)1(6)7/h2-7,16H,8-13H2,1H3;(H,6,7).
What are the key properties of 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 412.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).