1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one

C18H19N3O — CID 19827741

IUPAC1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C18H19N3O/c1-12-16(20-11-19-12)7-8-17(22)15-10-21-9-3-5-13-4-2-6-14(15)18(13)21/h2,4,6,10-11H,3,5,7-9H2,1H3,(H,19,20)
InChIKeyNTUOZYULQWIJLP-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.43
Rot. Bonds4

About 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one

1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (PubChem CID 19827741) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
PubChem CID19827741
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C18H19N3O/c1-12-16(20-11-19-12)7-8-17(22)15-10-21-9-3-5-13-4-2-6-14(15)18(13)21/h2,4,6,10-11H,3,5,7-9H2,1H3,(H,19,20)
InChIKeyNTUOZYULQWIJLP-UHFFFAOYSA-N
XLogP3.43
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one with MolForge

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Related Compounds

Ondansetron
CID 4595
Alosetron
CID 2099
Ramosetron
CID 108000
Alosetron Hydrochloride
CID 60758
Ondansetron Hydrochloride
CID 68647
Cilansetron
CID 6918107
Zofran
CID 59774
Fabesetron
CID 208947
Ramosetron Hydrochloride
CID 107999
3-(5-Methyl-1H-imidazol-4-yl)-1-(1-methyl-1H-indol-3-yl)-1-propanone
CID 5311136
(R)-Ondansetron
CID 667538
Ondansetron, (3S)-
CID 698135

Frequently Asked Questions

What is the IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (CID 19827741) is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The canonical SMILES for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is Cc1[nH]cnc1CCC(=O)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The InChIKey is NTUOZYULQWIJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12-16(20-11-19-12)7-8-17(22)15-10-21-9-3-5-13-4-2-6-14(15)18(13)21/h2,4,6,10-11H,3,5,7-9H2,1H3,(H,19,20).
What are the key properties of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one has a molecular weight of 293.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is sourced from PubChem (CID 19827741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).