2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid

C27H33F3N2O3 — CID 155852394

IUPAC2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2Cc3ccccc3C3(CCN(C4CCOCC4)CC3)C2)cc1
InChIInChI=1S/C25H32N2O.C2HF3O2/c1-2-6-21(7-3-1)18-26-19-22-8-4-5-9-24(22)25(20-26)12-14-27(15-13-25)23-10-16-28-17-11-23;3-2(4,5)1(6)7/h1-9,23H,10-20H2;(H,6,7)
InChIKeySOQNGCRXXLYKAA-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.85
Rot. Bonds3

About 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid

2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155852394) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155852394
Molecular FormulaC27H33F3N2O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2Cc3ccccc3C3(CCN(C4CCOCC4)CC3)C2)cc1
InChIInChI=1S/C25H32N2O.C2HF3O2/c1-2-6-21(7-3-1)18-26-19-22-8-4-5-9-24(22)25(20-26)12-14-27(15-13-25)23-10-16-28-17-11-23;3-2(4,5)1(6)7/h1-9,23H,10-20H2;(H,6,7)
InChIKeySOQNGCRXXLYKAA-UHFFFAOYSA-N
XLogP4.85
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164624606
2-(1-azabicyclo[2.2.2]octan-4-yl)ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155742026
Ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 58089564
1-azabicyclo[2.2.2]octan-4-ylmethyl 1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155391034
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397351
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397359
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397360
1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397361
1-azabicyclo[2.2.2]octan-4-ylmethyl 1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397363
1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397364
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397641
1-azabicyclo[2.2.2]octan-4-ylmethyl 1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397642

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155852394) is 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2Cc3ccccc3C3(CCN(C4CCOCC4)CC3)C2)cc1.
What is the InChIKey of 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is SOQNGCRXXLYKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O.C2HF3O2/c1-2-6-21(7-3-1)18-26-19-22-8-4-5-9-24(22)25(20-26)12-14-27(15-13-25)23-10-16-28-17-11-23;3-2(4,5)1(6)7/h1-9,23H,10-20H2;(H,6,7).
What are the key properties of 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 490.57 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).