N,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

C23H30F9N3O8 — CID 118747167

IUPACN,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCc1cncc2c1CCN(C1CCOC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.3C2HF3O2/c1-19(2)6-8-22-12-15-10-18-9-14-11-20(5-3-17(14)15)16-4-7-21-13-16;3*3-2(4,5)1(6)7/h9-10,16H,3-8,11-13H2,1-2H3;3*(H,6,7)
InChIKeyQZVFVILXVKWRIN-UHFFFAOYSA-N
MW647.49 g/mol
LogP3.21
Rot. Bonds6

About N,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747167) has the molecular formula C23H30F9N3O8 and a molecular weight of 647.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[7-(oxolan-3-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-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747167
Molecular FormulaC23H30F9N3O8
Molecular Weight647.49 g/mol
Exact Mass647.19
IUPAC NameN,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCc1cncc2c1CCN(C1CCOC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.3C2HF3O2/c1-19(2)6-8-22-12-15-10-18-9-14-11-20(5-3-17(14)15)16-4-7-21-13-16;3*3-2(4,5)1(6)7/h9-10,16H,3-8,11-13H2,1-2H3;3*(H,6,7)
InChIKeyQZVFVILXVKWRIN-UHFFFAOYSA-N
XLogP3.21
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.49
LogP ≤ 53.21
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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Related Compounds

N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine
CID 97463756
N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]acetamide
CID 97463797
N,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine
CID 118747168
5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid
CID 118742732
5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746092
5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746093
2-[(7-benzyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746102
5-(2-methylpropoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746389
N,N-dimethyl-2-[[7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746390
N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746538
[5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746543
2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746576

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[7-(oxolan-3-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-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747167) is N,N-dimethyl-2-[[7-(oxolan-3-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-(oxolan-3-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-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCOCc1cncc2c1CCN(C1CCOC1)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-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is QZVFVILXVKWRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.3C2HF3O2/c1-19(2)6-8-22-12-15-10-18-9-14-11-20(5-3-17(14)15)16-4-7-21-13-16;3*3-2(4,5)1(6)7/h9-10,16H,3-8,11-13H2,1-2H3;3*(H,6,7).
What are the key properties of N,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 647.49 g/mol, XLogP of 3.21, 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-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).