[4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H30F3N3O6 — CID 155860325

IUPAC[4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1oncc1C(=O)N1CCC2OCCCC2(COCCN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O4.C2HF3O2/c1-14-15(11-19-25-14)17(22)21-7-5-16-18(12-21,6-4-9-24-16)13-23-10-8-20(2)3;3-2(4,5)1(6)7/h11,16H,4-10,12-13H2,1-3H3;(H,6,7)
InChIKeyMRKRVUUBODGKOJ-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.21
Rot. Bonds6

About [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155860325) has the molecular formula C20H30F3N3O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155860325
Molecular FormulaC20H30F3N3O6
Molecular Weight465.47 g/mol
Exact Mass465.21
IUPAC Name[4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1oncc1C(=O)N1CCC2OCCCC2(COCCN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O4.C2HF3O2/c1-14-15(11-19-25-14)17(22)21-7-5-16-18(12-21,6-4-9-24-16)13-23-10-8-20(2)3;3-2(4,5)1(6)7/h11,16H,4-10,12-13H2,1-3H3;(H,6,7)
InChIKeyMRKRVUUBODGKOJ-UHFFFAOYSA-N
XLogP2.21
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155860325) is [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1oncc1C(=O)N1CCC2OCCCC2(COCCN(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MRKRVUUBODGKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4.C2HF3O2/c1-14-15(11-19-25-14)17(22)21-7-5-16-18(12-21,6-4-9-24-16)13-23-10-8-20(2)3;3-2(4,5)1(6)7/h11,16H,4-10,12-13H2,1-3H3;(H,6,7).
What are the key properties of [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 465.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).