1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one

C24H28N4O — CID 71127232

IUPAC1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1Cc2ccccc2-c2nnn(C(C)(C)C)c2-c2ccccc21
InChIInChI=1S/C24H28N4O/c1-23(2,3)22(29)27-15-16-11-7-8-12-17(16)20-21(18-13-9-10-14-19(18)27)28(26-25-20)24(4,5)6/h7-14H,15H2,1-6H3
InChIKeyRUBXBJNRJTUFSG-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.26
Rot. Bonds

About 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one

1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one (PubChem CID 71127232) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one
PubChem CID71127232
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1Cc2ccccc2-c2nnn(C(C)(C)C)c2-c2ccccc21
InChIInChI=1S/C24H28N4O/c1-23(2,3)22(29)27-15-16-11-7-8-12-17(16)20-21(18-13-9-10-14-19(18)27)28(26-25-20)24(4,5)6/h7-14H,15H2,1-6H3
InChIKeyRUBXBJNRJTUFSG-UHFFFAOYSA-N
XLogP5.26
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one (CID 71127232) is 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1Cc2ccccc2-c2nnn(C(C)(C)C)c2-c2ccccc21.
What is the InChIKey of 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one?
The InChIKey is RUBXBJNRJTUFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-23(2,3)22(29)27-15-16-11-7-8-12-17(16)20-21(18-13-9-10-14-19(18)27)28(26-25-20)24(4,5)6/h7-14H,15H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one?
1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one has a molecular weight of 388.52 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 71127232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).