6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine

C21H25Cl2N5 — CID 137105222

IUPAC6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
SMILESCc1cc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCN(C)CC3)cc(C)n1
InChIInChI=1S/C21H25Cl2N5/c1-13-8-15(9-14(2)25-13)12-24-20-21(4-6-28(3)7-5-21)27-19-11-17(23)16(22)10-18(19)26-20/h8-11,27H,4-7,12H2,1-3H3,(H,24,26)
InChIKeyDGKKYKOQYDMRBM-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.91
Rot. Bonds2

About 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine

6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine (PubChem CID 137105222) has the molecular formula C21H25Cl2N5 and a molecular weight of 418.37 g/mol. Its IUPAC name is 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine.

Molecular Properties

Compound Name6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
PubChem CID137105222
Molecular FormulaC21H25Cl2N5
Molecular Weight418.37 g/mol
Exact Mass417.15
IUPAC Name6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
SMILESCc1cc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCN(C)CC3)cc(C)n1
InChIInChI=1S/C21H25Cl2N5/c1-13-8-15(9-14(2)25-13)12-24-20-21(4-6-28(3)7-5-21)27-19-11-17(23)16(22)10-18(19)26-20/h8-11,27H,4-7,12H2,1-3H3,(H,24,26)
InChIKeyDGKKYKOQYDMRBM-UHFFFAOYSA-N
XLogP4.91
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The IUPAC name of 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine (CID 137105222) is 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine.
What is the SMILES notation for 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The canonical SMILES for 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine is Cc1cc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCN(C)CC3)cc(C)n1.
What is the InChIKey of 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The InChIKey is DGKKYKOQYDMRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5/c1-13-8-15(9-14(2)25-13)12-24-20-21(4-6-28(3)7-5-21)27-19-11-17(23)16(22)10-18(19)26-20/h8-11,27H,4-7,12H2,1-3H3,(H,24,26).
What are the key properties of 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine has a molecular weight of 418.37 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine is sourced from PubChem (CID 137105222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).