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

C37H44F3N7O3 — CID 24955262

IUPACN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C37H44F3N7O3/c1-25-5-6-30(43-35(48)26-18-28(37(38,39)40)21-31(19-26)46-11-8-44(2)9-12-46)22-32(25)33-20-27-24-42-29(4-3-7-41)23-34(27)47(36(33)49)13-10-45-14-16-50-17-15-45/h5-6,18-24H,3-4,7-17,41H2,1-2H3,(H,43,48)
InChIKeyPYKRJGRSGIGFDC-UHFFFAOYSA-N
MW691.80 g/mol
LogP4.62
Rot. Bonds10

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

N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 24955262) has the molecular formula C37H44F3N7O3 and a molecular weight of 691.80 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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID24955262
Molecular FormulaC37H44F3N7O3
Molecular Weight691.80 g/mol
Exact Mass691.35
IUPAC NameN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C37H44F3N7O3/c1-25-5-6-30(43-35(48)26-18-28(37(38,39)40)21-31(19-26)46-11-8-44(2)9-12-46)22-32(25)33-20-27-24-42-29(4-3-7-41)23-34(27)47(36(33)49)13-10-45-14-16-50-17-15-45/h5-6,18-24H,3-4,7-17,41H2,1-2H3,(H,43,48)
InChIKeyPYKRJGRSGIGFDC-UHFFFAOYSA-N
XLogP4.62
TPSA108.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.80
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 24955262) is N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is PYKRJGRSGIGFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N7O3/c1-25-5-6-30(43-35(48)26-18-28(37(38,39)40)21-31(19-26)46-11-8-44(2)9-12-46)22-32(25)33-20-27-24-42-29(4-3-7-41)23-34(27)47(36(33)49)13-10-45-14-16-50-17-15-45/h5-6,18-24H,3-4,7-17,41H2,1-2H3,(H,43,48).
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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 691.80 g/mol, XLogP of 4.62, 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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24955262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).