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

C24H30N6O — CID 110069235

IUPAC2-(benzotriazol-2-yl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)ethanone
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)Cn3nc4ccccc4n3)C2)N1C
InChIInChI=1S/C24H30N6O/c1-17-6-5-7-18-14-29(15-20-11-10-19(28(20)2)12-13-25-24(17)18)23(31)16-30-26-21-8-3-4-9-22(21)27-30/h3-9,19-20,25H,10-16H2,1-2H3
InChIKeyYCJVEVRXEKCLTQ-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.05
Rot. Bonds2

About 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

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 (PubChem CID 110069235) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)ethanone
PubChem CID110069235
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name2-(benzotriazol-2-yl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)ethanone
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)Cn3nc4ccccc4n3)C2)N1C
InChIInChI=1S/C24H30N6O/c1-17-6-5-7-18-14-29(15-20-11-10-19(28(20)2)12-13-25-24(17)18)23(31)16-30-26-21-8-3-4-9-22(21)27-30/h3-9,19-20,25H,10-16H2,1-2H3
InChIKeyYCJVEVRXEKCLTQ-UHFFFAOYSA-N
XLogP3.05
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110069217
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
(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
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
9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene;trihydrochloride
CID 171687634
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone
CID 110075347
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-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110075360
2-(benzotriazol-2-yl)-1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]ethanone
CID 96579253
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
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]propan-1-one
CID 110069777

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1NCCC1CCC(CN(C(=O)Cn3nc4ccccc4n3)C2)N1C.
What is the InChIKey of 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?
The InChIKey is YCJVEVRXEKCLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-17-6-5-7-18-14-29(15-20-11-10-19(28(20)2)12-13-25-24(17)18)23(31)16-30-26-21-8-3-4-9-22(21)27-30/h3-9,19-20,25H,10-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 418.55 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110069235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).