1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone

C25H32N4O2 — CID 136872775

IUPAC1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCC[C@@]2(C1)Nc1ccccc1N/C2=N\C(C)(C)C
InChIInChI=1S/C25H32N4O2/c1-24(2,3)28-23-25(27-20-12-7-6-11-19(20)26-23)14-9-15-29(17-25)22(30)16-18-10-5-8-13-21(18)31-4/h5-8,10-13,27H,9,14-17H2,1-4H3,(H,26,28)/t25-/m0/s1
InChIKeyJSPKPLLVYPTNPU-VWLOTQADSA-N
MW420.56 g/mol
LogP4.33
Rot. Bonds3

About 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone

1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 136872775) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID136872775
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCC[C@@]2(C1)Nc1ccccc1N/C2=N\C(C)(C)C
InChIInChI=1S/C25H32N4O2/c1-24(2,3)28-23-25(27-20-12-7-6-11-19(20)26-23)14-9-15-29(17-25)22(30)16-18-10-5-8-13-21(18)31-4/h5-8,10-13,27H,9,14-17H2,1-4H3,(H,26,28)/t25-/m0/s1
InChIKeyJSPKPLLVYPTNPU-VWLOTQADSA-N
XLogP4.33
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone 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

1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
CID 136872825
(2R)-3-tert-butylimino-N-(2-methoxyphenyl)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-carboxamide
CID 136675150
[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
CID 136872794
1-(3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-yl)-2-(2-methoxyphenyl)ethanone
CID 156601945
1-(3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-yl)ethanone
CID 136666842
N-[2-(3-benzyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)-2-oxoethyl]acetamide
CID 136666777
(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
CID 136872683
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
CID 136873029
1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72903184
2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809785
(2R)-3-(2-methoxyethylimino)-N-(4-methoxy-2-methylphenyl)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-carboxamide
CID 136733886

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone (CID 136872775) is 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CCC[C@@]2(C1)Nc1ccccc1N/C2=N\C(C)(C)C.
What is the InChIKey of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is JSPKPLLVYPTNPU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-24(2,3)28-23-25(27-20-12-7-6-11-19(20)26-23)14-9-15-29(17-25)22(30)16-18-10-5-8-13-21(18)31-4/h5-8,10-13,27H,9,14-17H2,1-4H3,(H,26,28)/t25-/m0/s1.
What are the key properties of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone?
1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 420.56 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 136872775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).