N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

C36H41F3N6O4 — CID 24953826

About N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 24953826) has the molecular formula C36H41F3N6O4 and a molecular weight of 678.76 g/mol. Its IUPAC name is N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• PubChem CID: 24953826
• Molecular Formula: C36H41F3N6O4
• Molecular Weight: 678.76 g/mol
• Exact Mass: 678.31
• IUPAC Name: N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
• InChI: InChI=1S/C36H41F3N6O4/c1-24-4-5-29(42-34(46)25-17-27(36(37,38)39)20-30(18-25)44-11-15-49-16-12-44)21-31(24)32-19-26-23-41-28(3-2-6-40)22-33(26)45(35(32)47)8-7-43-9-13-48-14-10-43/h4-5,17-23H,2-3,6-16,40H2,1H3,(H,42,46)
• InChIKey: HABUDBXGBOAUQP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.76
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 24953826) is N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O.

What is the InChIKey of N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The InChIKey is HABUDBXGBOAUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O4/c1-24-4-5-29(42-34(46)25-17-27(36(37,38)39)20-30(18-25)44-11-15-49-16-12-44)21-31(24)32-19-26-23-41-28(3-2-6-40)22-33(26)45(35(32)47)8-7-43-9-13-48-14-10-43/h4-5,17-23H,2-3,6-16,40H2,1H3,(H,42,46).

What are the key properties of N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 678.76 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24953826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).