2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

C24H29F9N6O7 — CID 155846787

IUPAC2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCOCC3(CCN(Cc4nccn4C)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.3C2HF3O2/c1-15-9-20-17(21-10-15)24-7-8-25-14-18(13-24)3-5-23(12-18)11-16-19-4-6-22(16)2;3*3-2(4,5)1(6)7/h4,6,9-10H,3,5,7-8,11-14H2,1-2H3;3*(H,6,7)
InChIKeyOKLSAORCNYDFTH-UHFFFAOYSA-N
MW684.51 g/mol
LogP3.15
Rot. Bonds3

About 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155846787) has the molecular formula C24H29F9N6O7 and a molecular weight of 684.51 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155846787
Molecular FormulaC24H29F9N6O7
Molecular Weight684.51 g/mol
Exact Mass684.20
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCOCC3(CCN(Cc4nccn4C)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.3C2HF3O2/c1-15-9-20-17(21-10-15)24-7-8-25-14-18(13-24)3-5-23(12-18)11-16-19-4-6-22(16)2;3*3-2(4,5)1(6)7/h4,6,9-10H,3,5,7-8,11-14H2,1-2H3;3*(H,6,7)
InChIKeyOKLSAORCNYDFTH-UHFFFAOYSA-N
XLogP3.15
TPSA171.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472103
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155859952
10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131649078
(5S)-10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472318
11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155860436
11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155856750
3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155838829
6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155856859
10-(5-methylpyrimidin-2-yl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 134070760
2-[(5-methylfuran-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155840498
(5S)-10-[(5-methylfuran-2-yl)methyl]-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384880
10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155825045

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (CID 155846787) is 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCOCC3(CCN(Cc4nccn4C)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is OKLSAORCNYDFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.3C2HF3O2/c1-15-9-20-17(21-10-15)24-7-8-25-14-18(13-24)3-5-23(12-18)11-16-19-4-6-22(16)2;3*3-2(4,5)1(6)7/h4,6,9-10H,3,5,7-8,11-14H2,1-2H3;3*(H,6,7).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 684.51 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).