2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O7 — CID 155830222

IUPAC2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CC2(CCN(c3cc(OC)ncn3)CC2)CC1COC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O3.2C2HF3O2/c1-23-9-8-22-13-18(11-15(22)12-24-2)4-6-21(7-5-18)16-10-17(25-3)20-14-19-16;2*3-2(4,5)1(6)7/h10,14-15H,4-9,11-13H2,1-3H3;2*(H,6,7)
InChIKeyBKOWJJQZDCUXSV-UHFFFAOYSA-N
MW578.51 g/mol
LogP2.71
Rot. Bonds7

About 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830222) has the molecular formula C22H32F6N4O7 and a molecular weight of 578.51 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830222
Molecular FormulaC22H32F6N4O7
Molecular Weight578.51 g/mol
Exact Mass578.22
IUPAC Name2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CC2(CCN(c3cc(OC)ncn3)CC2)CC1COC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O3.2C2HF3O2/c1-23-9-8-22-13-18(11-15(22)12-24-2)4-6-21(7-5-18)16-10-17(25-3)20-14-19-16;2*3-2(4,5)1(6)7/h10,14-15H,4-9,11-13H2,1-3H3;2*(H,6,7)
InChIKeyBKOWJJQZDCUXSV-UHFFFAOYSA-N
XLogP2.71
TPSA134.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155830222) is 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCCN1CC2(CCN(c3cc(OC)ncn3)CC2)CC1COC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BKOWJJQZDCUXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.2C2HF3O2/c1-23-9-8-22-13-18(11-15(22)12-24-2)4-6-21(7-5-18)16-10-17(25-3)20-14-19-16;2*3-2(4,5)1(6)7/h10,14-15H,4-9,11-13H2,1-3H3;2*(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).