4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O6 — CID 171696964

IUPAC4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3ccccn3)CC2)CN1c1cccnc1
InChIInChI=1S/C19H22N4O2.2C2HF3O2/c24-18-14-25-19(15-23(18)17-5-3-8-20-12-17)6-10-22(11-7-19)13-16-4-1-2-9-21-16;2*3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-15H2;2*(H,6,7)
InChIKeyWTYKXLDONUJVBX-UHFFFAOYSA-N
MW566.46 g/mol
LogP3.14
Rot. Bonds3

About 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696964) has the molecular formula C23H24F6N4O6 and a molecular weight of 566.46 g/mol. Its IUPAC name is 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID171696964
Molecular FormulaC23H24F6N4O6
Molecular Weight566.46 g/mol
Exact Mass566.16
IUPAC Name4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3ccccn3)CC2)CN1c1cccnc1
InChIInChI=1S/C19H22N4O2.2C2HF3O2/c24-18-14-25-19(15-23(18)17-5-3-8-20-12-17)6-10-22(11-7-19)13-16-4-1-2-9-21-16;2*3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-15H2;2*(H,6,7)
InChIKeyWTYKXLDONUJVBX-UHFFFAOYSA-N
XLogP3.14
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-(4-fluorophenyl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985854
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743823
4-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155840249
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854041
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555
6,6-difluoro-2-pyridin-3-yl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171685860
pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155859302
4-(5-fluoropyrimidin-2-yl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171697207
9-(pyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155829047
(5R)-6-acetyl-9-pyridin-3-yl-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373462

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 171696964) is 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3ccccn3)CC2)CN1c1cccnc1.
What is the InChIKey of 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WTYKXLDONUJVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.2C2HF3O2/c24-18-14-25-19(15-23(18)17-5-3-8-20-12-17)6-10-22(11-7-19)13-16-4-1-2-9-21-16;2*3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-15H2;2*(H,6,7).
What are the key properties of 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).