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

C37H43F3N6O4 — CID 24953828

IUPACN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(NC3CCOCC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C37H43F3N6O4/c1-24-4-5-30(44-35(47)25-17-27(37(38,39)40)20-31(18-25)43-28-6-13-49-14-7-28)21-32(24)33-19-26-23-42-29(3-2-8-41)22-34(26)46(36(33)48)10-9-45-11-15-50-16-12-45/h4-5,17-23,28,43H,2-3,6-16,41H2,1H3,(H,44,47)
InChIKeyZQVRAOUZAOUBHE-UHFFFAOYSA-N
MW692.78 g/mol
LogP5.46
Rot. Bonds11

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

N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide (PubChem CID 24953828) has the molecular formula C37H43F3N6O4 and a molecular weight of 692.78 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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide
PubChem CID24953828
Molecular FormulaC37H43F3N6O4
Molecular Weight692.78 g/mol
Exact Mass692.33
IUPAC NameN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(NC3CCOCC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C37H43F3N6O4/c1-24-4-5-30(44-35(47)25-17-27(37(38,39)40)20-31(18-25)43-28-6-13-49-14-7-28)21-32(24)33-19-26-23-42-29(3-2-8-41)22-34(26)46(36(33)48)10-9-45-11-15-50-16-12-45/h4-5,17-23,28,43H,2-3,6-16,41H2,1H3,(H,44,47)
InChIKeyZQVRAOUZAOUBHE-UHFFFAOYSA-N
XLogP5.46
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide (CID 24953828) is N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(NC3CCOCC3)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-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is ZQVRAOUZAOUBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N6O4/c1-24-4-5-30(44-35(47)25-17-27(37(38,39)40)20-31(18-25)43-28-6-13-49-14-7-28)21-32(24)33-19-26-23-42-29(3-2-8-41)22-34(26)46(36(33)48)10-9-45-11-15-50-16-12-45/h4-5,17-23,28,43H,2-3,6-16,41H2,1H3,(H,44,47).
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-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide?
N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 692.78 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 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-(oxan-4-ylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24953828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).