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

C25H37F3N2O3 — CID 155839584

IUPAC2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1Cc2ccccc2C2(CCN(C3CCOCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H36N2O.C2HF3O2/c1-19(2)7-12-24-17-20-5-3-4-6-22(20)23(18-24)10-13-25(14-11-23)21-8-15-26-16-9-21;3-2(4,5)1(6)7/h3-6,19,21H,7-18H2,1-2H3;(H,6,7)
InChIKeyGWJCAFQSAWWWNQ-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.69
Rot. Bonds4

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

2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155839584) has the molecular formula C25H37F3N2O3 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155839584
Molecular FormulaC25H37F3N2O3
Molecular Weight470.58 g/mol
Exact Mass470.28
IUPAC Name2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1Cc2ccccc2C2(CCN(C3CCOCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H36N2O.C2HF3O2/c1-19(2)7-12-24-17-20-5-3-4-6-22(20)23(18-24)10-13-25(14-11-23)21-8-15-26-16-9-21;3-2(4,5)1(6)7/h3-6,19,21H,7-18H2,1-2H3;(H,6,7)
InChIKeyGWJCAFQSAWWWNQ-UHFFFAOYSA-N
XLogP4.69
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 58089564
(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397511
3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate
CID 10949372
2-[(4-Fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
CID 97412953
N-[(1-benzylpiperidin-2-yl)methyl]-N-methyloxan-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885592
N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155834083
(1'-Methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155834993
2-Methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836197
1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155839988
Ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid
CID 155842824
5-(Methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155843738
(4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155847063

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155839584) is 2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is CC(C)CCN1Cc2ccccc2C2(CCN(C3CCOCC3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is GWJCAFQSAWWWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O.C2HF3O2/c1-19(2)7-12-24-17-20-5-3-4-6-22(20)23(18-24)10-13-25(14-11-23)21-8-15-26-16-9-21;3-2(4,5)1(6)7/h3-6,19,21H,7-18H2,1-2H3;(H,6,7).
What are the key properties of 2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 470.58 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).