1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one

C23H30BrN3O3 — CID 144904468

IUPAC1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one
SMILESCOC(C)C(OC)C(=O)N1CC2(CCCC2)CC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C23H30BrN3O3/c1-15(29-2)20(30-3)22(28)27-14-23(10-4-5-11-23)12-19(27)21-25-13-18(26-21)16-6-8-17(24)9-7-16/h6-9,13,15,19-20H,4-5,10-12,14H2,1-3H3,(H,25,26)
InChIKeyBWENZNHFZPMKSQ-UHFFFAOYSA-N
MW476.42 g/mol
LogP4.72
Rot. Bonds6

About 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one

1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one (PubChem CID 144904468) has the molecular formula C23H30BrN3O3 and a molecular weight of 476.42 g/mol. Its IUPAC name is 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one.

Molecular Properties

Compound Name1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one
PubChem CID144904468
Molecular FormulaC23H30BrN3O3
Molecular Weight476.42 g/mol
Exact Mass475.15
IUPAC Name1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one
SMILESCOC(C)C(OC)C(=O)N1CC2(CCCC2)CC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C23H30BrN3O3/c1-15(29-2)20(30-3)22(28)27-14-23(10-4-5-11-23)12-19(27)21-25-13-18(26-21)16-6-8-17(24)9-7-16/h6-9,13,15,19-20H,4-5,10-12,14H2,1-3H3,(H,25,26)
InChIKeyBWENZNHFZPMKSQ-UHFFFAOYSA-N
XLogP4.72
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[1-[6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620752
tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66620372
methyl N-[2-[(6R)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
CID 130414875
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809170
methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91337709
methyl N-[(2S)-1-[6-[5-[4-[4-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66828931
methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
CID 129172138
[1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 146484577
2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one
CID 144593898
methyl N-[1-[6-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620650
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313072
tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 122450843

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one?
The IUPAC name of 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one (CID 144904468) is 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one.
What is the SMILES notation for 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one?
The canonical SMILES for 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one is COC(C)C(OC)C(=O)N1CC2(CCCC2)CC1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one?
The InChIKey is BWENZNHFZPMKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O3/c1-15(29-2)20(30-3)22(28)27-14-23(10-4-5-11-23)12-19(27)21-25-13-18(26-21)16-6-8-17(24)9-7-16/h6-9,13,15,19-20H,4-5,10-12,14H2,1-3H3,(H,25,26).
What are the key properties of 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one?
1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one has a molecular weight of 476.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one is sourced from PubChem (CID 144904468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).