(5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O7 — CID 155837699

IUPAC(5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CC[C@]3(CCC[C@@H](CN4CCOCC4)O3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.2C2HF3O2/c1-23-17-11-16(19-14-20-17)22-6-5-18(13-22)4-2-3-15(25-18)12-21-7-9-24-10-8-21;2*3-2(4,5)1(6)7/h11,14-15H,2-10,12-13H2,1H3;2*(H,6,7)/t15-,18+;;/m0../s1
InChIKeyROHPNDPFWZULNK-AOTNPOKMSA-N
MW576.49 g/mol
LogP2.60
Rot. Bonds4

About (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837699) has the molecular formula C22H30F6N4O7 and a molecular weight of 576.49 g/mol. Its IUPAC name is (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837699
Molecular FormulaC22H30F6N4O7
Molecular Weight576.49 g/mol
Exact Mass576.20
IUPAC Name(5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CC[C@]3(CCC[C@@H](CN4CCOCC4)O3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.2C2HF3O2/c1-23-17-11-16(19-14-20-17)22-6-5-18(13-22)4-2-3-15(25-18)12-21-7-9-24-10-8-21;2*3-2(4,5)1(6)7/h11,14-15H,2-10,12-13H2,1H3;2*(H,6,7)/t15-,18+;;/m0../s1
InChIKeyROHPNDPFWZULNK-AOTNPOKMSA-N
XLogP2.60
TPSA134.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-(6-Methoxypyrimidin-4-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 118738728
4-[7-(6-Methoxypyrimidin-4-yl)-7-azaspiro[3.5]nonan-2-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118742200
3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744835
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745534
4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 127022987
N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 127022993
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155825142
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155826088
9-(6-Methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866
4-(2-Methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827144
2-(2-Methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830222
1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155833207

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155837699) is (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CC[C@]3(CCC[C@@H](CN4CCOCC4)O3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ROHPNDPFWZULNK-AOTNPOKMSA-N. The full InChI is InChI=1S/C18H28N4O3.2C2HF3O2/c1-23-17-11-16(19-14-20-17)22-6-5-18(13-22)4-2-3-15(25-18)12-21-7-9-24-10-8-21;2*3-2(4,5)1(6)7/h11,14-15H,2-10,12-13H2,1H3;2*(H,6,7)/t15-,18+;;/m0../s1.
What are the key properties of (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).