3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O5 — CID 118746627

IUPAC3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(c3ccccn3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O.2C2HF3O2/c1-15(2)21-14-18(12-16(21)13-22-3)7-10-20(11-8-18)17-6-4-5-9-19-17;2*3-2(4,5)1(6)7/h4-6,9,15-16H,7-8,10-14H2,1-3H3;2*(H,6,7)
InChIKeyVOZDLAXAIOZURC-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.06
Rot. Bonds4

About 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746627) has the molecular formula C22H31F6N3O5 and a molecular weight of 531.49 g/mol. Its IUPAC name is 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746627
Molecular FormulaC22H31F6N3O5
Molecular Weight531.49 g/mol
Exact Mass531.22
IUPAC Name3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(c3ccccn3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O.2C2HF3O2/c1-15(2)21-14-18(12-16(21)13-22-3)7-10-20(11-8-18)17-6-4-5-9-19-17;2*3-2(4,5)1(6)7/h4-6,9,15-16H,7-8,10-14H2,1-3H3;2*(H,6,7)
InChIKeyVOZDLAXAIOZURC-UHFFFAOYSA-N
XLogP4.06
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6,6-Difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid
CID 118745782
3-(Methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane
CID 118746628
3-(Methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 118746630
6-[9-(2-Methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 118743135
9-(2-Methylpropyl)-2-pyridin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743140
2-Ethylsulfonyl-11-pyridin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743859
N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 118744042
3-Ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744512
3-(Methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744843
2-(6,6-Difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 118745781
8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745837
10-(5-Methylpyrimidin-2-yl)-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746240

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746627) is 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(c3ccccn3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VOZDLAXAIOZURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.2C2HF3O2/c1-15(2)21-14-18(12-16(21)13-22-3)7-10-20(11-8-18)17-6-4-5-9-19-17;2*3-2(4,5)1(6)7/h4-6,9,15-16H,7-8,10-14H2,1-3H3;2*(H,6,7).
What are the key properties of 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-2-propan-2-yl-8-pyridin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).