tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate

C20H25BrN4O2 — CID 171101722

IUPACtert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CCN(c1ccc(-n3cnc(Br)c3)cc1)C2
InChIInChI=1S/C20H25BrN4O2/c1-19(2,3)27-18(26)25-11-9-20(25)8-10-23(13-20)15-4-6-16(7-5-15)24-12-17(21)22-14-24/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyPNNPZWNENGFJPR-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate

tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate (PubChem CID 171101722) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
PubChem CID171101722
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Nametert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CCN(c1ccc(-n3cnc(Br)c3)cc1)C2
InChIInChI=1S/C20H25BrN4O2/c1-19(2,3)27-18(26)25-11-9-20(25)8-10-23(13-20)15-4-6-16(7-5-15)24-12-17(21)22-14-24/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyPNNPZWNENGFJPR-UHFFFAOYSA-N
XLogP4.22
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 142621501
tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 118618240
4-bromo-1-(4-tert-butylphenyl)imidazole
CID 66520748
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
tert-butyl 7-tert-butyl-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 134506707
tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate
CID 177240925
tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate
CID 155894832
tert-butyl 7-(4-fluoro-5-methyl-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 176665673
tert-butyl 7-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 162755002
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 7-(6-amino-4-methoxy-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 138674727
tert-butyl 6-amino-1-azaspiro[3.3]heptane-1-carboxylate
CID 56962197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate?
The IUPAC name of tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate (CID 171101722) is tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate is CC(C)(C)OC(=O)N1CCC12CCN(c1ccc(-n3cnc(Br)c3)cc1)C2.
What is the InChIKey of tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate?
The InChIKey is PNNPZWNENGFJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-19(2,3)27-18(26)25-11-9-20(25)8-10-23(13-20)15-4-6-16(7-5-15)24-12-17(21)22-14-24/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate?
tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate has a molecular weight of 433.35 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate is sourced from PubChem (CID 171101722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).