8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C19H29F3N4O3 — CID 118742617

IUPAC8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC2COC3(CCN(CC(C)C)CC3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-13(2)11-21-8-6-17(7-9-21)10-15(12-22-17)18-16-5-4-14(3)19-20-16;3-2(4,5)1(6)7/h4-5,13,15H,6-12H2,1-3H3,(H,18,20);(H,6,7)
InChIKeyRQUXEPWMNYYVJU-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.11
Rot. Bonds4

About 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742617) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118742617
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC Name8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC2COC3(CCN(CC(C)C)CC3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-13(2)11-21-8-6-17(7-9-21)10-15(12-22-17)18-16-5-4-14(3)19-20-16;3-2(4,5)1(6)7/h4-5,13,15H,6-12H2,1-3H3,(H,18,20);(H,6,7)
InChIKeyRQUXEPWMNYYVJU-UHFFFAOYSA-N
XLogP3.11
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 118742617) is 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is Cc1ccc(NC2COC3(CCN(CC(C)C)CC3)C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RQUXEPWMNYYVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.C2HF3O2/c1-13(2)11-21-8-6-17(7-9-21)10-15(12-22-17)18-16-5-4-14(3)19-20-16;3-2(4,5)1(6)7/h4-5,13,15H,6-12H2,1-3H3,(H,18,20);(H,6,7).
What are the key properties of 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 418.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).