N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

C26H30F9N3O7S — CID 118747229

IUPACN-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccncc1)C1COC2(CCN(Cc3ccsc3)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/C20H27N3OS.3C2HF3O2/c1-22(13-17-2-7-21-8-3-17)19-12-20(24-15-19)5-9-23(10-6-20)14-18-4-11-25-16-18;3*3-2(4,5)1(6)7/h2-4,7-8,11,16,19H,5-6,9-10,12-15H2,1H3;3*(H,6,7)
InChIKeyCDKCIJUUYRYMFA-UHFFFAOYSA-N
MW699.59 g/mol
LogP5.30
Rot. Bonds5

About N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747229) has the molecular formula C26H30F9N3O7S and a molecular weight of 699.59 g/mol. Its IUPAC name is N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747229
Molecular FormulaC26H30F9N3O7S
Molecular Weight699.59 g/mol
Exact Mass699.17
IUPAC NameN-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccncc1)C1COC2(CCN(Cc3ccsc3)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/C20H27N3OS.3C2HF3O2/c1-22(13-17-2-7-21-8-3-17)19-12-20(24-15-19)5-9-23(10-6-20)14-18-4-11-25-16-18;3*3-2(4,5)1(6)7/h2-4,7-8,11,16,19H,5-6,9-10,12-15H2,1H3;3*(H,6,7)
InChIKeyCDKCIJUUYRYMFA-UHFFFAOYSA-N
XLogP5.30
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.59
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-2-morpholin-4-yl-N-(pyridin-4-ylmethyl)-2-thiophen-2-ylethanamine
CID 72126045
4-[[(2S,3R)-3-methoxy-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470361
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118747068
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118747230
8-[(3-Methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745758
3-Pyridin-3-yl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745888
3-Pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745890
4-(5-Methylthiophen-2-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 118746295
8-[(5-Methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746333
[9-(Pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746355
4-(5-Methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 118746451
8-Pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746652

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) (CID 118747229) is N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-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-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is CN(Cc1ccncc1)C1COC2(CCN(Cc3ccsc3)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-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is CDKCIJUUYRYMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.3C2HF3O2/c1-22(13-17-2-7-21-8-3-17)19-12-20(24-15-19)5-9-23(10-6-20)14-18-4-11-25-16-18;3*3-2(4,5)1(6)7/h2-4,7-8,11,16,19H,5-6,9-10,12-15H2,1H3;3*(H,6,7).
What are the key properties of N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 699.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).