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

C25H32N4O3 — CID 136872825

IUPAC1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCC[C@@]3(C2)Nc2ccccc2N/C3=N\C(C)(C)C)cc1
InChIInChI=1S/C25H32N4O3/c1-24(2,3)28-23-25(27-21-9-6-5-8-20(21)26-23)14-7-15-29(17-25)22(30)16-32-19-12-10-18(31-4)11-13-19/h5-6,8-13,27H,7,14-17H2,1-4H3,(H,26,28)/t25-/m0/s1
InChIKeyCURNTDBXILSTLL-VWLOTQADSA-N
MW436.56 g/mol
LogP4.17
Rot. Bonds4

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

1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 136872825) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID136872825
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCC[C@@]3(C2)Nc2ccccc2N/C3=N\C(C)(C)C)cc1
InChIInChI=1S/C25H32N4O3/c1-24(2,3)28-23-25(27-21-9-6-5-8-20(21)26-23)14-7-15-29(17-25)22(30)16-32-19-12-10-18(31-4)11-13-19/h5-6,8-13,27H,7,14-17H2,1-4H3,(H,26,28)/t25-/m0/s1
InChIKeyCURNTDBXILSTLL-VWLOTQADSA-N
XLogP4.17
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.17
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

1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
CID 136873077
1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(2-methoxyphenyl)ethanone
CID 136872775
[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
CID 136872794
[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
CID 136872826
(2R)-3-(2-methoxyethylimino)-N-(4-methoxy-2-methylphenyl)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-carboxamide
CID 136733886
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213187
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
5-methoxy-1'-(2-phenoxyacetyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53177042
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874384
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-3-carboxamide
CID 95087343
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone (CID 136872825) is 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCC[C@@]3(C2)Nc2ccccc2N/C3=N\C(C)(C)C)cc1.
What is the InChIKey of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is CURNTDBXILSTLL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-24(2,3)28-23-25(27-21-9-6-5-8-20(21)26-23)14-7-15-29(17-25)22(30)16-32-19-12-10-18(31-4)11-13-19/h5-6,8-13,27H,7,14-17H2,1-4H3,(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-(4-methoxyphenoxy)ethanone?
1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 436.56 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 136872825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).