4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O6 — CID 171686146

IUPAC4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CCO)C(=O)C12CCN(Cc1ccccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-19-10-11-21(12-13-22)16(23)17(19)5-8-20(9-6-17)14-15-4-2-3-7-18-15;2*3-2(4,5)1(6)7/h2-4,7,22H,5-6,8-14H2,1H3;2*(H,6,7)
InChIKeyOWBOMXTUWKLEKJ-UHFFFAOYSA-N
MW546.47 g/mol
LogP1.45
Rot. Bonds4

About 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686146) has the molecular formula C21H28F6N4O6 and a molecular weight of 546.47 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686146
Molecular FormulaC21H28F6N4O6
Molecular Weight546.47 g/mol
Exact Mass546.19
IUPAC Name4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CCO)C(=O)C12CCN(Cc1ccccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-19-10-11-21(12-13-22)16(23)17(19)5-8-20(9-6-17)14-15-4-2-3-7-18-15;2*3-2(4,5)1(6)7/h2-4,7,22H,5-6,8-14H2,1H3;2*(H,6,7)
InChIKeyOWBOMXTUWKLEKJ-UHFFFAOYSA-N
XLogP1.45
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171689835
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
1-methyl-9-(pyridin-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846398
4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746304
2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155834844
7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 118746286
2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171672878
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
2-(cyclopropylmethyl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155843233
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155869508

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 171686146) is 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is CN1CCN(CCO)C(=O)C12CCN(Cc1ccccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OWBOMXTUWKLEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.2C2HF3O2/c1-19-10-11-21(12-13-22)16(23)17(19)5-8-20(9-6-17)14-15-4-2-3-7-18-15;2*3-2(4,5)1(6)7/h2-4,7,22H,5-6,8-14H2,1H3;2*(H,6,7).
What are the key properties of 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.47 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).