3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O6S — CID 155839283

IUPAC3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CC(CN4CCCC4)CO3)C2)c1
InChIInChI=1S/C18H28N2O2S.2C2HF3O2/c1-2-6-19(5-1)11-16-10-18(22-13-16)14-20(7-8-21-15-18)12-17-4-3-9-23-17;2*3-2(4,5)1(6)7/h3-4,9,16H,1-2,5-8,10-15H2;2*(H,6,7)
InChIKeyAKTZTORCNFMDFK-UHFFFAOYSA-N
MW564.55 g/mol
LogP3.72
Rot. Bonds4

About 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839283) has the molecular formula C22H30F6N2O6S and a molecular weight of 564.55 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839283
Molecular FormulaC22H30F6N2O6S
Molecular Weight564.55 g/mol
Exact Mass564.17
IUPAC Name3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CC(CN4CCCC4)CO3)C2)c1
InChIInChI=1S/C18H28N2O2S.2C2HF3O2/c1-2-6-19(5-1)11-16-10-18(22-13-16)14-20(7-8-21-15-18)12-17-4-3-9-23-17;2*3-2(4,5)1(6)7/h3-4,9,16H,1-2,5-8,10-15H2;2*(H,6,7)
InChIKeyAKTZTORCNFMDFK-UHFFFAOYSA-N
XLogP3.72
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828898
8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155845848
3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835612
(3R,5R)-7-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520018
N,N-dimethyl-2-[[(3R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155828495
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171697134
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
(3S,5S)-7-[(5-methylfuran-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814720
(3S,5R)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778570
(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778571

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155839283) is 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CC(CN4CCCC4)CO3)C2)c1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AKTZTORCNFMDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.2C2HF3O2/c1-2-6-19(5-1)11-16-10-18(22-13-16)14-20(7-8-21-15-18)12-17-4-3-9-23-17;2*3-2(4,5)1(6)7/h3-4,9,16H,1-2,5-8,10-15H2;2*(H,6,7).
What are the key properties of 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).