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

C24H35N5O2 — CID 110069221

IUPAC1-(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
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)CCc3nc(C(C)C)no3)C2)N1C
InChIInChI=1S/C24H35N5O2/c1-16(2)24-26-21(31-27-24)10-11-22(30)29-14-18-7-5-6-17(3)23(18)25-13-12-19-8-9-20(15-29)28(19)4/h5-7,16,19-20,25H,8-15H2,1-4H3
InChIKeyFUWQIWCHFITVIH-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.74
Rot. Bonds4

About 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

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 (PubChem CID 110069221) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID110069221
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name1-(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
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)CCc3nc(C(C)C)no3)C2)N1C
InChIInChI=1S/C24H35N5O2/c1-16(2)24-26-21(31-27-24)10-11-22(30)29-14-18-7-5-6-17(3)23(18)25-13-12-19-8-9-20(15-29)28(19)4/h5-7,16,19-20,25H,8-15H2,1-4H3
InChIKeyFUWQIWCHFITVIH-UHFFFAOYSA-N
XLogP3.74
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(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-trien-3-yl)-(1-propylpyrazol-4-yl)methanone
CID 155993473
1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124981522
2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196029
1-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110115055
1-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 95583677
1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 71991000
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
1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 51079863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1NCCC1CCC(CN(C(=O)CCc3nc(C(C)C)no3)C2)N1C.
What is the InChIKey of 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?
The InChIKey is FUWQIWCHFITVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-16(2)24-26-21(31-27-24)10-11-22(30)29-14-18-7-5-6-17(3)23(18)25-13-12-19-8-9-20(15-29)28(19)4/h5-7,16,19-20,25H,8-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 425.58 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110069221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).