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

C22H29ClN6O — CID 136872826

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

[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone (PubChem CID 136872826) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
• PubChem CID: 136872826
• Molecular Formula: C22H29ClN6O
• Molecular Weight: 428.97 g/mol
• Exact Mass: 428.21
• IUPAC Name: [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
• SMILES: CCn1cc(Cl)c(C(=O)N2CCC[C@]3(C2)Nc2ccccc2N/C3=N\C(C)(C)C)n1
• InChI: InChI=1S/C22H29ClN6O/c1-5-29-13-15(23)18(27-29)19(30)28-12-8-11-22(14-28)20(26-21(2,3)4)24-16-9-6-7-10-17(16)25-22/h6-7,9-10,13,25H,5,8,11-12,14H2,1-4H3,(H,24,26)/t22-/m1/s1
• InChIKey: LWAOCXOOYSXRHU-JOCHJYFZSA-N
• XLogP: 4.27
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.97
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone?

The IUPAC name of [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone (CID 136872826) is [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone.

What is the SMILES notation for [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone?

The canonical SMILES for [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone is CCn1cc(Cl)c(C(=O)N2CCC[C@]3(C2)Nc2ccccc2N/C3=N\C(C)(C)C)n1.

What is the InChIKey of [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone?

The InChIKey is LWAOCXOOYSXRHU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-5-29-13-15(23)18(27-29)19(30)28-12-8-11-22(14-28)20(26-21(2,3)4)24-16-9-6-7-10-17(16)25-22/h6-7,9-10,13,25H,5,8,11-12,14H2,1-4H3,(H,24,26)/t22-/m1/s1.

What are the key properties of [(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone?

[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone has a molecular weight of 428.97 g/mol, XLogP of 4.27, 2 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]-(4-chloro-1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 136872826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).