N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide

C26H27F3N2O3 — CID 15516652

IUPACN-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide
SMILESCCCOCc1ccc2c(c1)-c1c(CCC(=O)NC)c3ccc(C(F)(F)F)cc3c(=O)n1CC2
InChIInChI=1S/C26H27F3N2O3/c1-3-12-34-15-16-4-5-17-10-11-31-24(21(17)13-16)20(8-9-23(32)30-2)19-7-6-18(26(27,28)29)14-22(19)25(31)33/h4-7,13-14H,3,8-12,15H2,1-2H3,(H,30,32)
InChIKeyRLVYKROTGYOJIU-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.85
Rot. Bonds7

About N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide

N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide (PubChem CID 15516652) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide
PubChem CID15516652
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC NameN-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide
SMILESCCCOCc1ccc2c(c1)-c1c(CCC(=O)NC)c3ccc(C(F)(F)F)cc3c(=O)n1CC2
InChIInChI=1S/C26H27F3N2O3/c1-3-12-34-15-16-4-5-17-10-11-31-24(21(17)13-16)20(8-9-23(32)30-2)19-7-6-18(26(27,28)29)14-22(19)25(31)33/h4-7,13-14H,3,8-12,15H2,1-2H3,(H,30,32)
InChIKeyRLVYKROTGYOJIU-UHFFFAOYSA-N
XLogP4.85
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-methyl-4-phenyl-2H-isoquinolin-1-one
CID 10005824
(4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one
CID 24805284
N-cyclohexyl-3-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 1223159
Benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate
CID 24772644
(4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
CID 44591587
US10568876, Example 56
CID 118918012
US10568876, Example 139
CID 118928374
Methyl 2-(4-(1-acetamidoethyl)benzyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 118940227
US10568876, Example 141
CID 130448949
N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464582
Pnu-142093
CID 54176905
methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate
CID 118721378

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide?
The IUPAC name of N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide (CID 15516652) is N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide.
What is the SMILES notation for N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide?
The canonical SMILES for N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide is CCCOCc1ccc2c(c1)-c1c(CCC(=O)NC)c3ccc(C(F)(F)F)cc3c(=O)n1CC2.
What is the InChIKey of N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide?
The InChIKey is RLVYKROTGYOJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-3-12-34-15-16-4-5-17-10-11-31-24(21(17)13-16)20(8-9-23(32)30-2)19-7-6-18(26(27,28)29)14-22(19)25(31)33/h4-7,13-14H,3,8-12,15H2,1-2H3,(H,30,32).
What are the key properties of N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide?
N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide has a molecular weight of 472.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[8-oxo-2-(propoxymethyl)-10-(trifluoromethyl)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl]propanamide is sourced from PubChem (CID 15516652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).