3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H31F3N4O3 — CID 118744837

IUPAC3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3ccc(C)nn3)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.C2HF3O2/c1-14(2)22-13-18(11-16(22)12-23-4)7-9-21(10-8-18)17-6-5-15(3)19-20-17;3-2(4,5)1(6)7/h5-6,14,16H,7-13H2,1-4H3;(H,6,7)
InChIKeyYMAUHHSCZNXHEL-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.13
Rot. Bonds4

About 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118744837) has the molecular formula C20H31F3N4O3 and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118744837
Molecular FormulaC20H31F3N4O3
Molecular Weight432.49 g/mol
Exact Mass432.23
IUPAC Name3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3ccc(C)nn3)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.C2HF3O2/c1-14(2)22-13-18(11-16(22)12-23-4)7-9-21(10-8-18)17-6-5-15(3)19-20-17;3-2(4,5)1(6)7/h5-6,14,16H,7-13H2,1-4H3;(H,6,7)
InChIKeyYMAUHHSCZNXHEL-UHFFFAOYSA-N
XLogP3.13
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118744837) is 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(c3ccc(C)nn3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is YMAUHHSCZNXHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.C2HF3O2/c1-14(2)22-13-18(11-16(22)12-23-4)7-9-21(10-8-18)17-6-5-15(3)19-20-17;3-2(4,5)1(6)7/h5-6,14,16H,7-13H2,1-4H3;(H,6,7).
What are the key properties of 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 432.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).