1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C20H30F6N4O5 — CID 118745702

IUPAC1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCCC12CCN(Cc1cncn1C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O.2C2HF3O2/c1-18-14-17-12-15(18)13-19-8-5-16(6-9-19)4-3-7-20(16)10-11-21-2;2*3-2(4,5)1(6)7/h12,14H,3-11,13H2,1-2H3;2*(H,6,7)
InChIKeyPBNXZOSAIZDPJD-UHFFFAOYSA-N
MW520.47 g/mol
LogP2.76
Rot. Bonds5

About 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745702) has the molecular formula C20H30F6N4O5 and a molecular weight of 520.47 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745702
Molecular FormulaC20H30F6N4O5
Molecular Weight520.47 g/mol
Exact Mass520.21
IUPAC Name1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCCC12CCN(Cc1cncn1C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O.2C2HF3O2/c1-18-14-17-12-15(18)13-19-8-5-16(6-9-19)4-3-7-20(16)10-11-21-2;2*3-2(4,5)1(6)7/h12,14H,3-11,13H2,1-2H3;2*(H,6,7)
InChIKeyPBNXZOSAIZDPJD-UHFFFAOYSA-N
XLogP2.76
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745702) is 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCCC12CCN(Cc1cncn1C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PBNXZOSAIZDPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.2C2HF3O2/c1-18-14-17-12-15(18)13-19-8-5-16(6-9-19)4-3-7-20(16)10-11-21-2;2*3-2(4,5)1(6)7/h12,14H,3-11,13H2,1-2H3;2*(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).