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

C22H32N6O — CID 110069217

IUPAC1-(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
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)CCCn3cncn3)C2)N1C
InChIInChI=1S/C22H32N6O/c1-17-5-3-6-18-13-27(21(29)7-4-12-28-16-23-15-25-28)14-20-9-8-19(26(20)2)10-11-24-22(17)18/h3,5-6,15-16,19-20,24H,4,7-14H2,1-2H3
InChIKeyLQQDBOSULDTSPI-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.67
Rot. Bonds4

About 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

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 (PubChem CID 110069217) has the molecular formula C22H32N6O and a molecular weight of 396.54 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)-4-(1,2,4-triazol-1-yl)butan-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)-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID110069217
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name1-(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
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)CCCn3cncn3)C2)N1C
InChIInChI=1S/C22H32N6O/c1-17-5-3-6-18-13-27(21(29)7-4-12-28-16-23-15-25-28)14-20-9-8-19(26(20)2)10-11-24-22(17)18/h3,5-6,15-16,19-20,24H,4,7-14H2,1-2H3
InChIKeyLQQDBOSULDTSPI-UHFFFAOYSA-N
XLogP2.67
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.67
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)-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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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)-4-(1,2,4-triazol-1-yl)butan-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)-4-(1,2,4-triazol-1-yl)butan-1-one (CID 110069217) is 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.
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)-4-(1,2,4-triazol-1-yl)butan-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)-4-(1,2,4-triazol-1-yl)butan-1-one is Cc1cccc2c1NCCC1CCC(CN(C(=O)CCCn3cncn3)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)-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is LQQDBOSULDTSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-17-5-3-6-18-13-27(21(29)7-4-12-28-16-23-15-25-28)14-20-9-8-19(26(20)2)10-11-24-22(17)18/h3,5-6,15-16,19-20,24H,4,7-14H2,1-2H3.
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)-4-(1,2,4-triazol-1-yl)butan-1-one?
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 has a molecular weight of 396.54 g/mol, XLogP of 2.67, 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)-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 110069217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).