N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

C27H31F9N4O7 — CID 171697216

IUPACN-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccnc1)C1COC2(CCN(Cc3cccnc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O.3C2HF3O2/c1-24(15-18-4-2-8-22-13-18)20-12-21(26-17-20)6-10-25(11-7-21)16-19-5-3-9-23-14-19;3*3-2(4,5)1(6)7/h2-5,8-9,13-14,20H,6-7,10-12,15-17H2,1H3;3*(H,6,7)
InChIKeyCYFGUBRPFRCERV-UHFFFAOYSA-N
MW694.55 g/mol
LogP4.63
Rot. Bonds5

About N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171697216) has the molecular formula C27H31F9N4O7 and a molecular weight of 694.55 g/mol. Its IUPAC name is N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID171697216
Molecular FormulaC27H31F9N4O7
Molecular Weight694.55 g/mol
Exact Mass694.20
IUPAC NameN-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccnc1)C1COC2(CCN(Cc3cccnc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O.3C2HF3O2/c1-24(15-18-4-2-8-22-13-18)20-12-21(26-17-20)6-10-25(11-7-21)16-19-5-3-9-23-14-19;3*3-2(4,5)1(6)7/h2-5,8-9,13-14,20H,6-7,10-12,15-17H2,1H3;3*(H,6,7)
InChIKeyCYFGUBRPFRCERV-UHFFFAOYSA-N
XLogP4.63
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.55
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155831585
N-methyl-8-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689993
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155852173
3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155842690
(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371337
3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487706
(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 97487726
8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696954
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
(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457

Frequently Asked Questions

What is the IUPAC name of N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is CN(Cc1cccnc1)C1COC2(CCN(Cc3cccnc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is CYFGUBRPFRCERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.3C2HF3O2/c1-24(15-18-4-2-8-22-13-18)20-12-21(26-17-20)6-10-25(11-7-21)16-19-5-3-9-23-14-19;3*3-2(4,5)1(6)7/h2-5,8-9,13-14,20H,6-7,10-12,15-17H2,1H3;3*(H,6,7).
What are the key properties of N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 694.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171697216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).