[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone

C25H32N4O3 — CID 136872794

IUPAC[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2N/C3=N\C(C)(C)C)c(OC)c1
InChIInChI=1S/C25H32N4O3/c1-24(2,3)28-23-25(27-20-10-7-6-9-19(20)26-23)13-8-14-29(16-25)22(30)18-12-11-17(31-4)15-21(18)32-5/h6-7,9-12,15,27H,8,13-14,16H2,1-5H3,(H,26,28)/t25-/m1/s1
InChIKeyTXMDWRYVRYCLDD-RUZDIDTESA-N
MW436.56 g/mol
LogP4.41
Rot. Bonds3

About [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone

[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 136872794) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID136872794
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2N/C3=N\C(C)(C)C)c(OC)c1
InChIInChI=1S/C25H32N4O3/c1-24(2,3)28-23-25(27-20-10-7-6-9-19(20)26-23)13-8-14-29(16-25)22(30)18-12-11-17(31-4)15-21(18)32-5/h6-7,9-12,15,27H,8,13-14,16H2,1-5H3,(H,26,28)/t25-/m1/s1
InChIKeyTXMDWRYVRYCLDD-RUZDIDTESA-N
XLogP4.41
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
CID 136873029
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
(3,5-dimethoxyphenyl)-[(2R)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
CID 136872678
[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
CID 136872826
1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176938
(3R)-1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103581
N-tert-butylspiro[1,4-dihydroquinoxaline-3,1'-cyclopentane]-2-imine
CID 136747586
(2R)-3-(2-methoxyethylimino)-N-(4-methoxy-2-methylphenyl)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-carboxamide
CID 136733886
1-(3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-yl)ethanone
CID 136666842
(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
CID 136872683
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 69317274

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone (CID 136872794) is [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2N/C3=N\C(C)(C)C)c(OC)c1.
What is the InChIKey of [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is TXMDWRYVRYCLDD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32N4O3/c1-24(2,3)28-23-25(27-20-10-7-6-9-19(20)26-23)13-8-14-29(16-25)22(30)18-12-11-17(31-4)15-21(18)32-5/h6-7,9-12,15,27H,8,13-14,16H2,1-5H3,(H,26,28)/t25-/m1/s1.
What are the key properties of [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone?
[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 436.56 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 136872794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).