6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C18H21N3O — CID 58255438

IUPAC6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCC(C)C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIInChI=1S/C18H21N3O/c1-12(2)17(20-8-6-19-11-20)15-9-13-3-4-16(22)21-7-5-14(10-15)18(13)21/h6,8-12,17H,3-5,7H2,1-2H3
InChIKeyQFVWNWUBYUMAPA-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.96
Rot. Bonds3

About 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255438) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255438
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCC(C)C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIInChI=1S/C18H21N3O/c1-12(2)17(20-8-6-19-11-20)15-9-13-3-4-16(22)21-7-5-14(10-15)18(13)21/h6,8-12,17H,3-5,7H2,1-2H3
InChIKeyQFVWNWUBYUMAPA-UHFFFAOYSA-N
XLogP2.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Imidazol-1-yl-3,4-dihydro-1H-quinolin-2-one
CID 13885278
4H-Imidazo(4,5-c)quinolin-4-one, 1,5-dihydro-5-butyl-1,8-dimethyl-
CID 3077034
6-(Imidazol-1-yl-phenyl-methyl)-3,4-dihydro-1H-quinolin-2-one
CID 14373260
1-(3,4-Dimethylphenyl)-1'-[(1-methylimidazol-2-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 25173666
1'-[(1-Methylimidazol-2-yl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one
CID 44462748
8-Imidazol-1-yl-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
CID 44479646
6-(1-Imidazol-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479884
6-[Imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255346
6-[(3-Fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255349
6-[Cyclobutyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255361
6-[Cyclopropyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255382
6-[(2-Fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255389

Frequently Asked Questions

What is the IUPAC name of 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255438) is 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is CC(C)C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1.
What is the InChIKey of 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is QFVWNWUBYUMAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12(2)17(20-8-6-19-11-20)15-9-13-3-4-16(22)21-7-5-14(10-15)18(13)21/h6,8-12,17H,3-5,7H2,1-2H3.
What are the key properties of 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 295.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).