N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

C24H32F9N3O8 — CID 118747164

IUPACN,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCc1cncc2c1CCN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.3C2HF3O2/c1-20(2)7-10-23-14-16-12-19-11-15-13-21(6-3-18(15)16)17-4-8-22-9-5-17;3*3-2(4,5)1(6)7/h11-12,17H,3-10,13-14H2,1-2H3;3*(H,6,7)
InChIKeyMWXAMCJBAOXFRV-UHFFFAOYSA-N
MW661.51 g/mol
LogP3.60
Rot. Bonds6

About N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747164) has the molecular formula C24H32F9N3O8 and a molecular weight of 661.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747164
Molecular FormulaC24H32F9N3O8
Molecular Weight661.51 g/mol
Exact Mass661.20
IUPAC NameN,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCc1cncc2c1CCN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.3C2HF3O2/c1-20(2)7-10-23-14-16-12-19-11-15-13-21(6-3-18(15)16)17-4-8-22-9-5-17;3*3-2(4,5)1(6)7/h11-12,17H,3-10,13-14H2,1-2H3;3*(H,6,7)
InChIKeyMWXAMCJBAOXFRV-UHFFFAOYSA-N
XLogP3.60
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747164) is N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCOCc1cncc2c1CCN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is MWXAMCJBAOXFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.3C2HF3O2/c1-20(2)7-10-23-14-16-12-19-11-15-13-21(6-3-18(15)16)17-4-8-22-9-5-17;3*3-2(4,5)1(6)7/h11-12,17H,3-10,13-14H2,1-2H3;3*(H,6,7).
What are the key properties of N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 661.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).