N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine

C18H22Cl2N6 — CID 137104805

IUPACN-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine
SMILESCN1CCC2(CC1)Nc1cn(C)nc1N/C2=N\Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N6/c1-25-7-5-18(6-8-25)17(22-16-15(23-18)11-26(2)24-16)21-10-12-3-4-13(19)14(20)9-12/h3-4,9,11,23H,5-8,10H2,1-2H3,(H,21,22,24)
InChIKeyJDJYYQFNYQSSAV-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.63
Rot. Bonds2

About N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine

N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine (PubChem CID 137104805) has the molecular formula C18H22Cl2N6 and a molecular weight of 393.32 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine
PubChem CID137104805
Molecular FormulaC18H22Cl2N6
Molecular Weight393.32 g/mol
Exact Mass392.13
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine
SMILESCN1CCC2(CC1)Nc1cn(C)nc1N/C2=N\Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N6/c1-25-7-5-18(6-8-25)17(22-16-15(23-18)11-26(2)24-16)21-10-12-3-4-13(19)14(20)9-12/h3-4,9,11,23H,5-8,10H2,1-2H3,(H,21,22,24)
InChIKeyJDJYYQFNYQSSAV-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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Related Compounds

N-(furan-2-ylmethyl)-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine
CID 137104809
6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105222
6,7-dichloro-1'-methyl-N-[(1-methylimidazol-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105231
6,7-dichloro-1'-methyl-N-[(1-methylimidazol-2-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105411
N-[(3,4-dichlorophenyl)methyl]spiro[4,7-dihydro-[1,3]thiazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine;ethane
CID 145079161
N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane
CID 145079245
N-[(3,4-dichlorophenyl)methyl]-1-ethylspiro[4,7-dihydropyrazolo[4,5-b]pyrazine-6,1'-cyclohexane]-5-imine
CID 145079310
2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine
CID 145079274
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137036725
CID 137099323
CID 137099323
N-[(3,4-dichlorophenyl)methyl]-1-methylspiro[4,7-dihydropyrazolo[4,5-b]pyridine-6,1'-cyclohexane]-5-imine
CID 162203050

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine (CID 137104805) is N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine is CN1CCC2(CC1)Nc1cn(C)nc1N/C2=N\Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine?
The InChIKey is JDJYYQFNYQSSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6/c1-25-7-5-18(6-8-25)17(22-16-15(23-18)11-26(2)24-16)21-10-12-3-4-13(19)14(20)9-12/h3-4,9,11,23H,5-8,10H2,1-2H3,(H,21,22,24).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine?
N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-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 N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine is sourced from PubChem (CID 137104805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).