8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N6O4 — CID 118746186

IUPAC8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC23CCN(Cc2nccn2C)CC3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6.2C2HF3O2/c1-21-11-7-19-17(21)15-23-9-5-18(6-10-23)4-3-8-24(18)14-16-12-20-22(2)13-16;2*3-2(4,5)1(6)7/h7,11-13H,3-6,8-10,14-15H2,1-2H3;2*(H,6,7)
InChIKeyPLKHIWBMZRXKMU-UHFFFAOYSA-N
MW556.51 g/mol
LogP3.05
Rot. Bonds4

About 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746186) has the molecular formula C22H30F6N6O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746186
Molecular FormulaC22H30F6N6O4
Molecular Weight556.51 g/mol
Exact Mass556.22
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC23CCN(Cc2nccn2C)CC3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6.2C2HF3O2/c1-21-11-7-19-17(21)15-23-9-5-18(6-10-23)4-3-8-24(18)14-16-12-20-22(2)13-16;2*3-2(4,5)1(6)7/h7,11-13H,3-6,8-10,14-15H2,1-2H3;2*(H,6,7)
InChIKeyPLKHIWBMZRXKMU-UHFFFAOYSA-N
XLogP3.05
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746186) is 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCCC23CCN(Cc2nccn2C)CC3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PLKHIWBMZRXKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.2C2HF3O2/c1-21-11-7-19-17(21)15-23-9-5-18(6-10-23)4-3-8-24(18)14-16-12-20-22(2)13-16;2*3-2(4,5)1(6)7/h7,11-13H,3-6,8-10,14-15H2,1-2H3;2*(H,6,7).
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).