5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)

C24H28F6N2O7 — CID 155832797

IUPAC5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1ccc(CN2CCOC3CCC2C3OCc2cccnc2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.2C2HF3O2/c1-2-16-5-6-17(25-16)13-22-10-11-23-19-8-7-18(22)20(19)24-14-15-4-3-9-21-12-15;2*3-2(4,5)1(6)7/h3-6,9,12,18-20H,2,7-8,10-11,13-14H2,1H3;2*(H,6,7)
InChIKeyCNSLKLXSUMXEFS-UHFFFAOYSA-N
MW570.48 g/mol
LogP4.45
Rot. Bonds6

About 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)

5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832797) has the molecular formula C24H28F6N2O7 and a molecular weight of 570.48 g/mol. Its IUPAC name is 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832797
Molecular FormulaC24H28F6N2O7
Molecular Weight570.48 g/mol
Exact Mass570.18
IUPAC Name5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1ccc(CN2CCOC3CCC2C3OCc2cccnc2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.2C2HF3O2/c1-2-16-5-6-17(25-16)13-22-10-11-23-19-8-7-18(22)20(19)24-14-15-4-3-9-21-12-15;2*3-2(4,5)1(6)7/h3-6,9,12,18-20H,2,7-8,10-11,13-14H2,1H3;2*(H,6,7)
InChIKeyCNSLKLXSUMXEFS-UHFFFAOYSA-N
XLogP4.45
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155841529
5-[(1-methylpyrazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842038
(1S,6S,9R)-9-(pyridin-4-ylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124801569
5-(furan-3-ylmethyl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854612
(2-fluoro-4-pyridinyl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 171696396
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131651705
(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171695807
(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155849169
5-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653263
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
2-[[(4aS,7R,7aR)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 171696935
9-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131655311

Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155832797) is 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) is CCc1ccc(CN2CCOC3CCC2C3OCc2cccnc2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CNSLKLXSUMXEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.2C2HF3O2/c1-2-16-5-6-17(25-16)13-22-10-11-23-19-8-7-18(22)20(19)24-14-15-4-3-9-21-12-15;2*3-2(4,5)1(6)7/h3-6,9,12,18-20H,2,7-8,10-11,13-14H2,1H3;2*(H,6,7).
What are the key properties of 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?
5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).