3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one

C25H32ClN3O — CID 110069255

IUPAC3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)CCc3ccc(Cl)cc3)C2)N1C
InChIInChI=1S/C25H32ClN3O/c1-18-4-3-5-20-16-29(24(30)13-8-19-6-9-21(26)10-7-19)17-23-12-11-22(28(23)2)14-15-27-25(18)20/h3-7,9-10,22-23,27H,8,11-17H2,1-2H3
InChIKeyZAQIIJNGAGVOQG-UHFFFAOYSA-N
MW426.00 g/mol
LogP4.89
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one

3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one (PubChem CID 110069255) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one
PubChem CID110069255
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)CCc3ccc(Cl)cc3)C2)N1C
InChIInChI=1S/C25H32ClN3O/c1-18-4-3-5-20-16-29(24(30)13-8-19-6-9-21(26)10-7-19)17-23-12-11-22(28(23)2)14-15-27-25(18)20/h3-7,9-10,22-23,27H,8,11-17H2,1-2H3
InChIKeyZAQIIJNGAGVOQG-UHFFFAOYSA-N
XLogP4.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one with MolForge

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Related Compounds

1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110069221
1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110069217
2-(benzotriazol-2-yl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)ethanone
CID 110069235
N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide
CID 110075355
(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-yl)methanone
CID 155993473
(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 110071860
9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride
CID 171687634
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone
CID 110066122
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one (CID 110069255) is 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one is Cc1cccc2c1NCCC1CCC(CN(C(=O)CCc3ccc(Cl)cc3)C2)N1C.
What is the InChIKey of 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one?
The InChIKey is ZAQIIJNGAGVOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-18-4-3-5-20-16-29(24(30)13-8-19-6-9-21(26)10-7-19)17-23-12-11-22(28(23)2)14-15-27-25(18)20/h3-7,9-10,22-23,27H,8,11-17H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one?
3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one has a molecular weight of 426.00 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one is sourced from PubChem (CID 110069255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).