6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine

C18H22Cl2N6 — CID 137105231

IUPAC6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
SMILESCN1CCC2(CC1)Nc1cc(Cl)c(Cl)cc1N/C2=N\Cc1cn(C)cn1
InChIInChI=1S/C18H22Cl2N6/c1-25-5-3-18(4-6-25)17(21-9-12-10-26(2)11-22-12)23-15-7-13(19)14(20)8-16(15)24-18/h7-8,10-11,24H,3-6,9H2,1-2H3,(H,21,23)
InChIKeyPHZKIKXDBPFVHH-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.63
Rot. Bonds2

About 6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine

6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine (PubChem CID 137105231) has the molecular formula C18H22Cl2N6 and a molecular weight of 393.32 g/mol. Its IUPAC name is 6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine.

Molecular Properties

Compound Name6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
PubChem CID137105231
Molecular FormulaC18H22Cl2N6
Molecular Weight393.32 g/mol
Exact Mass392.13
IUPAC Name6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
SMILESCN1CCC2(CC1)Nc1cc(Cl)c(Cl)cc1N/C2=N\Cc1cn(C)cn1
InChIInChI=1S/C18H22Cl2N6/c1-25-5-3-18(4-6-25)17(21-9-12-10-26(2)11-22-12)23-15-7-13(19)14(20)8-16(15)24-18/h7-8,10-11,24H,3-6,9H2,1-2H3,(H,21,23)
InChIKeyPHZKIKXDBPFVHH-UHFFFAOYSA-N
XLogP3.63
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The IUPAC name of 6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine (CID 137105231) is 6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine.
What is the SMILES notation for 6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The canonical SMILES for 6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine is CN1CCC2(CC1)Nc1cc(Cl)c(Cl)cc1N/C2=N\Cc1cn(C)cn1.
What is the InChIKey of 6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The InChIKey is PHZKIKXDBPFVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6/c1-25-5-3-18(4-6-25)17(21-9-12-10-26(2)11-22-12)23-15-7-13(19)14(20)8-16(15)24-18/h7-8,10-11,24H,3-6,9H2,1-2H3,(H,21,23).
What are the key properties of 6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine has a molecular weight of 393.32 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine is sourced from PubChem (CID 137105231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).