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

C25H30F9N3O7S — CID 155834231

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

N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155834231) has the molecular formula C25H30F9N3O7S and a molecular weight of 687.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834231
• Molecular Formula: C25H30F9N3O7S
• Molecular Weight: 687.58 g/mol
• Exact Mass: 687.17
• IUPAC Name: N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCc3c(COCCN(C)C)cncc3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N3OS.3C2HF3O2/c1-15-4-5-18(24-15)13-22-7-6-19-16(12-22)10-20-11-17(19)14-23-9-8-21(2)3;3*3-2(4,5)1(6)7/h4-5,10-11H,6-9,12-14H2,1-3H3;3*(H,6,7)
• InChIKey: MZPRNBIJZDTOAV-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 140.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.58
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 155834231) is N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCc3c(COCCN(C)C)cncc3C2)s1.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-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is MZPRNBIJZDTOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.3C2HF3O2/c1-15-4-5-18(24-15)13-22-7-6-19-16(12-22)10-20-11-17(19)14-23-9-8-21(2)3;3*3-2(4,5)1(6)7/h4-5,10-11H,6-9,12-14H2,1-3H3;3*(H,6,7).

What are the key properties of N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 687.58 g/mol, XLogP of 4.99, 7 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-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).