2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane

C18H23BrN4 — CID 171101393

IUPAC2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane
SMILESCN1CCC2(CC1)CCN(c1ccc(-n3cnc(Br)c3)cc1)C2
InChIInChI=1S/C18H23BrN4/c1-21-9-6-18(7-10-21)8-11-22(13-18)15-2-4-16(5-3-15)23-12-17(19)20-14-23/h2-5,12,14H,6-11,13H2,1H3
InChIKeyKKLSDHXIDFTGON-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.56
Rot. Bonds2

About 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane

2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane (PubChem CID 171101393) has the molecular formula C18H23BrN4 and a molecular weight of 375.31 g/mol. Its IUPAC name is 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane
PubChem CID171101393
Molecular FormulaC18H23BrN4
Molecular Weight375.31 g/mol
Exact Mass374.11
IUPAC Name2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane
SMILESCN1CCC2(CC1)CCN(c1ccc(-n3cnc(Br)c3)cc1)C2
InChIInChI=1S/C18H23BrN4/c1-21-9-6-18(7-10-21)8-11-22(13-18)15-2-4-16(5-3-15)23-12-17(19)20-14-23/h2-5,12,14H,6-11,13H2,1H3
InChIKeyKKLSDHXIDFTGON-UHFFFAOYSA-N
XLogP3.56
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine
CID 171101458
2-(4-tert-butylphenyl)-8-methyl-2,8-diazaspiro[4.5]decane
CID 168755787
tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 171101722
4-bromo-1-(4-methylphenyl)imidazole
CID 66520738
4-bromo-1-(4-chlorophenyl)imidazole
CID 66520703
1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine
CID 171101628
4-bromo-1-(4-tert-butylphenyl)imidazole
CID 66520748
4-(4-bromoimidazol-1-yl)pyridine
CID 66520801
5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane
CID 131123654
4-(4-bromoimidazol-1-yl)benzonitrile
CID 66520701
2-(4-tert-butylphenyl)-2,8-diazaspiro[4.5]decane
CID 96668742
2-methyl-7-(4-methylphenyl)-2,7-diazaspiro[3.5]nonane
CID 163257013

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane (CID 171101393) is 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane is CN1CCC2(CC1)CCN(c1ccc(-n3cnc(Br)c3)cc1)C2.
What is the InChIKey of 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane?
The InChIKey is KKLSDHXIDFTGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4/c1-21-9-6-18(7-10-21)8-11-22(13-18)15-2-4-16(5-3-15)23-12-17(19)20-14-23/h2-5,12,14H,6-11,13H2,1H3.
What are the key properties of 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane?
2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane has a molecular weight of 375.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromoimidazol-1-yl)phenyl]-8-methyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 171101393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).