1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid

C29H36F3N3O6 — CID 69440805

IUPAC1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)COc1ccccc1CN1CCC2(CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N3O4.C2HF3O2/c1-21(2)19-34-25-10-6-4-8-23(25)18-28-14-11-27(20-28)12-15-29(16-13-27)26(31)17-22-7-3-5-9-24(22)30(32)33;3-2(4,5)1(6)7/h3-10,21H,11-20H2,1-2H3;(H,6,7)
InChIKeyQQOVARRQTPWWQF-UHFFFAOYSA-N
MW579.62 g/mol
LogP5.32
Rot. Bonds8

About 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid

1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 69440805) has the molecular formula C29H36F3N3O6 and a molecular weight of 579.62 g/mol. Its IUPAC name is 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID69440805
Molecular FormulaC29H36F3N3O6
Molecular Weight579.62 g/mol
Exact Mass579.26
IUPAC Name1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)COc1ccccc1CN1CCC2(CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N3O4.C2HF3O2/c1-21(2)19-34-25-10-6-4-8-23(25)18-28-14-11-27(20-28)12-15-29(16-13-27)26(31)17-22-7-3-5-9-24(22)30(32)33;3-2(4,5)1(6)7/h3-10,21H,11-20H2,1-2H3;(H,6,7)
InChIKeyQQOVARRQTPWWQF-UHFFFAOYSA-N
XLogP5.32
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;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

2-(2,5-difluorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69437623
2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69438508
(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 69437335
2-(2,4-dichlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69443394
(6-methoxynaphthalen-2-yl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 69439044
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 87834411
2-(3,4-dimethoxyphenyl)-1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 69429779
(4-tert-butylphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 69429929
2-(4-chlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 69429885
1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 69429169
(2,6-dimethoxy-3-pyridinyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 69436535
N-tert-butyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 69430181

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 69440805) is 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid is CC(C)COc1ccccc1CN1CCC2(CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QQOVARRQTPWWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4.C2HF3O2/c1-21(2)19-34-25-10-6-4-8-23(25)18-28-14-11-27(20-28)12-15-29(16-13-27)26(31)17-22-7-3-5-9-24(22)30(32)33;3-2(4,5)1(6)7/h3-10,21H,11-20H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid?
1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 579.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69440805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).