2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C21H31F6N5O5 — CID 155836031

IUPAC2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCC2(CCCN(Cc3nccn3C)C2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O.2C2HF3O2/c1-19(2)11-12-22-9-6-17(16(22)23)5-4-8-21(14-17)13-15-18-7-10-20(15)3;2*3-2(4,5)1(6)7/h7,10H,4-6,8-9,11-14H2,1-3H3;2*(H,6,7)
InChIKeyXWRORMULKKHMCQ-UHFFFAOYSA-N
MW547.50 g/mol
LogP2.06
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836031) has the molecular formula C21H31F6N5O5 and a molecular weight of 547.50 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836031
Molecular FormulaC21H31F6N5O5
Molecular Weight547.50 g/mol
Exact Mass547.22
IUPAC Name2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCC2(CCCN(Cc3nccn3C)C2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O.2C2HF3O2/c1-19(2)11-12-22-9-6-17(16(22)23)5-4-8-21(14-17)13-15-18-7-10-20(15)3;2*3-2(4,5)1(6)7/h7,10H,4-6,8-9,11-14H2,1-3H3;2*(H,6,7)
InChIKeyXWRORMULKKHMCQ-UHFFFAOYSA-N
XLogP2.06
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155836031) is 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCC2(CCCN(Cc3nccn3C)C2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XWRORMULKKHMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.2C2HF3O2/c1-19(2)11-12-22-9-6-17(16(22)23)5-4-8-21(14-17)13-15-18-7-10-20(15)3;2*3-2(4,5)1(6)7/h7,10H,4-6,8-9,11-14H2,1-3H3;2*(H,6,7).
What are the key properties of 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).