4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

C18H32F3N3O5 — CID 155828027

IUPAC4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOCC12CCCOC1CCN(C(=O)N(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H31N3O3.C2HF3O2/c1-17(2)9-11-21-13-16-7-5-10-22-14(16)6-8-19(12-16)15(20)18(3)4;3-2(4,5)1(6)7/h14H,5-13H2,1-4H3;(H,6,7)
InChIKeyDDNQAXMCDAOVEN-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.75
Rot. Bonds5

About 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828027) has the molecular formula C18H32F3N3O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828027
Molecular FormulaC18H32F3N3O5
Molecular Weight427.46 g/mol
Exact Mass427.23
IUPAC Name4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOCC12CCCOC1CCN(C(=O)N(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H31N3O3.C2HF3O2/c1-17(2)9-11-21-13-16-7-5-10-22-14(16)6-8-19(12-16)15(20)18(3)4;3-2(4,5)1(6)7/h14H,5-13H2,1-4H3;(H,6,7)
InChIKeyDDNQAXMCDAOVEN-UHFFFAOYSA-N
XLogP1.75
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155828027) is 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCOCC12CCCOC1CCN(C(=O)N(C)C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DDNQAXMCDAOVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3.C2HF3O2/c1-17(2)9-11-21-13-16-7-5-10-22-14(16)6-8-19(12-16)15(20)18(3)4;3-2(4,5)1(6)7/h14H,5-13H2,1-4H3;(H,6,7).
What are the key properties of 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.46 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-[2-(dimethylamino)ethoxymethyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).