(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C21H28F3N3O4 — CID 155834993

IUPAC(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(C(=O)N1CCOCC1)Cc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-20-8-6-19(7-9-20)15-22(14-16-4-2-3-5-17(16)19)18(23)21-10-12-24-13-11-21;3-2(4,5)1(6)7/h2-5H,6-15H2,1H3;(H,6,7)
InChIKeyGSOIJEVSUASAGJ-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.55
Rot. Bonds

About (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155834993) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155834993
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Name(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(C(=O)N1CCOCC1)Cc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-20-8-6-19(7-9-20)15-22(14-16-4-2-3-5-17(16)19)18(23)21-10-12-24-13-11-21;3-2(4,5)1(6)7/h2-5H,6-15H2,1H3;(H,6,7)
InChIKeyGSOIJEVSUASAGJ-UHFFFAOYSA-N
XLogP2.55
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-Hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118743356
Ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 58089564
morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974672
[(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid
CID 155391092
[4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid
CID 155391095
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71942467
[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone
CID 110288946
(1'-Propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831034
2-(3-Methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155839584
Ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid
CID 155842824
2-Methoxy-1-[2-(2-methoxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155857947
Ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate
CID 58089531

Frequently Asked Questions

What is the IUPAC name of (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155834993) is (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is CN1CCC2(CC1)CN(C(=O)N1CCOCC1)Cc1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GSOIJEVSUASAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.C2HF3O2/c1-20-8-6-19(7-9-20)15-22(14-16-4-2-3-5-17(16)19)18(23)21-10-12-24-13-11-21;3-2(4,5)1(6)7/h2-5H,6-15H2,1H3;(H,6,7).
What are the key properties of (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).