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

C23H31F6N3O6 — CID 171705449

IUPAC7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-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.c1ccc(CN2CCOCC3(CCC(CN4CCCC4)O3)C2)nc1
InChIInChI=1S/C19H29N3O2.2C2HF3O2/c1-2-8-20-17(5-1)13-22-11-12-23-16-19(15-22)7-6-18(24-19)14-21-9-3-4-10-21;2*3-2(4,5)1(6)7/h1-2,5,8,18H,3-4,6-7,9-16H2;2*(H,6,7)
InChIKeyRCICTHAMSAUYDD-UHFFFAOYSA-N
MW559.50 g/mol
LogP3.19
Rot. Bonds4

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

7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171705449) has the molecular formula C23H31F6N3O6 and a molecular weight of 559.50 g/mol. Its IUPAC name is 7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171705449
Molecular FormulaC23H31F6N3O6
Molecular Weight559.50 g/mol
Exact Mass559.21
IUPAC Name7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-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.c1ccc(CN2CCOCC3(CCC(CN4CCCC4)O3)C2)nc1
InChIInChI=1S/C19H29N3O2.2C2HF3O2/c1-2-8-20-17(5-1)13-22-11-12-23-16-19(15-22)7-6-18(24-19)14-21-9-3-4-10-21;2*3-2(4,5)1(6)7/h1-2,5,8,18H,3-4,6-7,9-16H2;2*(H,6,7)
InChIKeyRCICTHAMSAUYDD-UHFFFAOYSA-N
XLogP3.19
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131654935
7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155833159
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155838090
7-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829298
3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835612
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
N,N-dimethyl-1-[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methanamine
CID 131644529
pyridin-2-yl-[(2R,5S)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97385875
7-benzyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155826406
4-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746

Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 171705449) is 7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-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.c1ccc(CN2CCOCC3(CCC(CN4CCCC4)O3)C2)nc1.
What is the InChIKey of 7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RCICTHAMSAUYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.2C2HF3O2/c1-2-8-20-17(5-1)13-22-11-12-23-16-19(15-22)7-6-18(24-19)14-21-9-3-4-10-21;2*3-2(4,5)1(6)7/h1-2,5,8,18H,3-4,6-7,9-16H2;2*(H,6,7).
What are the key properties of 7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171705449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).