3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O6 — CID 155835612

IUPAC3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCC3(CC(CN4CCOCC4)CO3)C2)nc1
InChIInChI=1S/C19H29N3O2.2C2HF3O2/c1-2-6-20-18(4-1)14-22-7-3-5-19(16-22)12-17(15-24-19)13-21-8-10-23-11-9-21;2*3-2(4,5)1(6)7/h1-2,4,6,17H,3,5,7-16H2;2*(H,6,7)
InChIKeyAABCXYSAYIHWCT-UHFFFAOYSA-N
MW559.50 g/mol
LogP3.05
Rot. Bonds4

About 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835612) has the molecular formula C23H31F6N3O6 and a molecular weight of 559.50 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835612
Molecular FormulaC23H31F6N3O6
Molecular Weight559.50 g/mol
Exact Mass559.21
IUPAC Name3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCC3(CC(CN4CCOCC4)CO3)C2)nc1
InChIInChI=1S/C19H29N3O2.2C2HF3O2/c1-2-6-20-18(4-1)14-22-7-3-5-19(16-22)12-17(15-24-19)13-21-8-10-23-11-9-21;2*3-2(4,5)1(6)7/h1-2,4,6,17H,3,5,7-16H2;2*(H,6,7)
InChIKeyAABCXYSAYIHWCT-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155833159
9-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 134072573
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
(3R,5R)-7-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520018
9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695401
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696435
6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
CID 155841330
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847204

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155835612) is 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCC3(CC(CN4CCOCC4)CO3)C2)nc1.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AABCXYSAYIHWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.2C2HF3O2/c1-2-6-20-18(4-1)14-22-7-3-5-19(16-22)12-17(15-24-19)13-21-8-10-23-11-9-21;2*3-2(4,5)1(6)7/h1-2,4,6,17H,3,5,7-16H2;2*(H,6,7).
What are the key properties of 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).