(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone

C22H25ClN4O2 — CID 136872683

IUPAC(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
SMILESCOCC/N=C1\Nc2ccccc2N[C@]12CCCN(C(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C22H25ClN4O2/c1-29-13-11-24-21-22(26-19-9-3-2-8-18(19)25-21)10-5-12-27(15-22)20(28)16-6-4-7-17(23)14-16/h2-4,6-9,14,26H,5,10-13,15H2,1H3,(H,24,25)/t22-/m0/s1
InChIKeyJABTVKBLIMCFJB-QFIPXVFZSA-N
MW412.92 g/mol
LogP3.90
Rot. Bonds4

About (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone

(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone (PubChem CID 136872683) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
PubChem CID136872683
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
SMILESCOCC/N=C1\Nc2ccccc2N[C@]12CCCN(C(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C22H25ClN4O2/c1-29-13-11-24-21-22(26-19-9-3-2-8-18(19)25-21)10-5-12-27(15-22)20(28)16-6-4-7-17(23)14-16/h2-4,6-9,14,26H,5,10-13,15H2,1H3,(H,24,25)/t22-/m0/s1
InChIKeyJABTVKBLIMCFJB-QFIPXVFZSA-N
XLogP3.90
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone (CID 136872683) is (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone is COCC/N=C1\Nc2ccccc2N[C@]12CCCN(C(=O)c1cccc(Cl)c1)C2.
What is the InChIKey of (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone?
The InChIKey is JABTVKBLIMCFJB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-29-13-11-24-21-22(26-19-9-3-2-8-18(19)25-21)10-5-12-27(15-22)20(28)16-6-4-7-17(23)14-16/h2-4,6-9,14,26H,5,10-13,15H2,1H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone?
(3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone has a molecular weight of 412.92 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(2S)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 136872683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).