4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

C21H30F6N6O5 — CID 155854837

IUPAC4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N6O.2C2HF3O2/c1-20(2)10-12-23-13-11-21(3)17(16(23)24)4-8-22(9-5-17)15-14-18-6-7-19-15;2*3-2(4,5)1(6)7/h6-7,14H,4-5,8-13H2,1-3H3;2*(H,6,7)
InChIKeyDAFRYUKJALOMHW-UHFFFAOYSA-N
MW560.50 g/mol
LogP1.42
Rot. Bonds4

About 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854837) has the molecular formula C21H30F6N6O5 and a molecular weight of 560.50 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854837
Molecular FormulaC21H30F6N6O5
Molecular Weight560.50 g/mol
Exact Mass560.22
IUPAC Name4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N6O.2C2HF3O2/c1-20(2)10-12-23-13-11-21(3)17(16(23)24)4-8-22(9-5-17)15-14-18-6-7-19-15;2*3-2(4,5)1(6)7/h6-7,14H,4-5,8-13H2,1-3H3;2*(H,6,7)
InChIKeyDAFRYUKJALOMHW-UHFFFAOYSA-N
XLogP1.42
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155854837) is 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DAFRYUKJALOMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O.2C2HF3O2/c1-20(2)10-12-23-13-11-21(3)17(16(23)24)4-8-22(9-5-17)15-14-18-6-7-19-15;2*3-2(4,5)1(6)7/h6-7,14H,4-5,8-13H2,1-3H3;2*(H,6,7).
What are the key properties of 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.50 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).