N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C23H30F6N4O6 — CID 155868886

IUPACN-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccco1)C1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.2C2HF3O2/c1-21(14-18-4-3-9-24-18)17-10-19(25-15-17)5-7-23(8-6-19)13-16-11-20-22(2)12-16;2*3-2(4,5)1(6)7/h3-4,9,11-12,17H,5-8,10,13-15H2,1-2H3;2*(H,6,7)
InChIKeyXHXLLKUHROEZKF-UHFFFAOYSA-N
MW572.50 g/mol
LogP3.54
Rot. Bonds5

About N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155868886) has the molecular formula C23H30F6N4O6 and a molecular weight of 572.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155868886
Molecular FormulaC23H30F6N4O6
Molecular Weight572.50 g/mol
Exact Mass572.21
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccco1)C1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.2C2HF3O2/c1-21(14-18-4-3-9-24-18)17-10-19(25-15-17)5-7-23(8-6-19)13-16-11-20-22(2)12-16;2*3-2(4,5)1(6)7/h3-4,9,11-12,17H,5-8,10,13-15H2,1-2H3;2*(H,6,7)
InChIKeyXHXLLKUHROEZKF-UHFFFAOYSA-N
XLogP3.54
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(furan-2-ylmethyl)-N-methyl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155831585
furan-2-yl-[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833282
8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155840163
[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171686108
(3R)-N-(furan-2-ylmethyl)-N-methyl-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371380
N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 171697216
[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847839
8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171697046
N-(furan-2-ylmethyl)-N-methyl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131655737
(3R)-N-(furan-2-ylmethyl)-N-methyl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371364
7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155835616
1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847372

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155868886) is N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccco1)C1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XHXLLKUHROEZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.2C2HF3O2/c1-21(14-18-4-3-9-24-18)17-10-19(25-15-17)5-7-23(8-6-19)13-16-11-20-22(2)12-16;2*3-2(4,5)1(6)7/h3-4,9,11-12,17H,5-8,10,13-15H2,1-2H3;2*(H,6,7).
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155868886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).