9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C24H29F6N3O6 — CID 171696831

IUPAC9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CN(Cc2cccnc2)CCO3)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.2C2HF3O2/c1-17-4-5-19(25-17)15-22-9-6-20(7-10-22)16-23(11-12-24-20)14-18-3-2-8-21-13-18;2*3-2(4,5)1(6)7/h2-5,8,13H,6-7,9-12,14-16H2,1H3;2*(H,6,7)
InChIKeyUDOWRRSBLSCQCZ-UHFFFAOYSA-N
MW569.50 g/mol
LogP4.12
Rot. Bonds4

About 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696831) has the molecular formula C24H29F6N3O6 and a molecular weight of 569.50 g/mol. Its IUPAC name is 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171696831
Molecular FormulaC24H29F6N3O6
Molecular Weight569.50 g/mol
Exact Mass569.20
IUPAC Name9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CN(Cc2cccnc2)CCO3)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.2C2HF3O2/c1-17-4-5-19(25-17)15-22-9-6-20(7-10-22)16-23(11-12-24-20)14-18-3-2-8-21-13-18;2*3-2(4,5)1(6)7/h2-5,8,13H,6-7,9-12,14-16H2,1H3;2*(H,6,7)
InChIKeyUDOWRRSBLSCQCZ-UHFFFAOYSA-N
XLogP4.12
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696960
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939
1-[4-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one
CID 131919477
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155848726
8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155838715
2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094
3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155842690
8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171693195
(5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155844740
8-[(5-methylfuran-2-yl)methyl]-4-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155824762
7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745558

Frequently Asked Questions

What is the IUPAC name of 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 171696831) is 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CN(Cc2cccnc2)CCO3)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UDOWRRSBLSCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.2C2HF3O2/c1-17-4-5-19(25-17)15-22-9-6-20(7-10-22)16-23(11-12-24-20)14-18-3-2-8-21-13-18;2*3-2(4,5)1(6)7/h2-5,8,13H,6-7,9-12,14-16H2,1H3;2*(H,6,7).
What are the key properties of 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).