bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)

C38H50F6N4O6 — CID 160900780

IUPACbis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Oc1cncc(C2=CCC3(CCCN3)CC2)c1.CC(C)Oc1cncc(C2=CCC3(CCCN3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C17H24N2O.2C2HF3O2/c2*1-13(2)20-16-10-15(11-18-12-16)14-4-7-17(8-5-14)6-3-9-19-17;2*3-2(4,5)1(6)7/h2*4,10-13,19H,3,5-9H2,1-2H3;2*(H,6,7)
InChIKeyGZNCMFUWBPVUBC-UHFFFAOYSA-N
MW772.83 g/mol
LogP8.38
Rot. Bonds6

About bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)

bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid) (PubChem CID 160900780) has the molecular formula C38H50F6N4O6 and a molecular weight of 772.83 g/mol. Its IUPAC name is bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)
PubChem CID160900780
Molecular FormulaC38H50F6N4O6
Molecular Weight772.83 g/mol
Exact Mass772.36
IUPAC Namebis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Oc1cncc(C2=CCC3(CCCN3)CC2)c1.CC(C)Oc1cncc(C2=CCC3(CCCN3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C17H24N2O.2C2HF3O2/c2*1-13(2)20-16-10-15(11-18-12-16)14-4-7-17(8-5-14)6-3-9-19-17;2*3-2(4,5)1(6)7/h2*4,10-13,19H,3,5-9H2,1-2H3;2*(H,6,7)
InChIKeyGZNCMFUWBPVUBC-UHFFFAOYSA-N
XLogP8.38
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.83
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-en-1-yl] 2,2,2-trifluoroacetate
CID 68652146
6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid
CID 67271424
6-(5-propan-2-yloxy-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene
CID 68652404
(2-methylpiperidin-2-yl)-(5-propan-2-yloxy-3-pyridinyl)methanone
CID 116614075
2-fluoro-3-(5-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 107957496
4-(5-propan-2-yloxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563485
3-(5-propan-2-yloxy-3-pyridinyl)cyclohept-2-en-1-amine
CID 107383070
6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776980
3-fluoro-2-methoxy-4-(5-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 167806824
(5-propan-2-yloxy-3-pyridinyl)-(3-propylpiperidin-3-yl)methanone
CID 116569701
3-[5-fluoro-2-(5-propan-2-yloxy-3-pyridinyl)phenyl]propanoic acid
CID 139019060
ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid
CID 172806705

Frequently Asked Questions

What is the IUPAC name of bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid) (CID 160900780) is bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid) is CC(C)Oc1cncc(C2=CCC3(CCCN3)CC2)c1.CC(C)Oc1cncc(C2=CCC3(CCCN3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GZNCMFUWBPVUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H24N2O.2C2HF3O2/c2*1-13(2)20-16-10-15(11-18-12-16)14-4-7-17(8-5-14)6-3-9-19-17;2*3-2(4,5)1(6)7/h2*4,10-13,19H,3,5-9H2,1-2H3;2*(H,6,7).
What are the key properties of bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)?
bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 772.83 g/mol, XLogP of 8.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160900780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).