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-dimethylpentan-1-one

C26H32N4O — CID 138712585

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-dimethylpentan-1-one
SMILESCCCC(C)(C)C(=O)N1Cc2ccccc2-c2nnn(C(C)(C)C)c2-c2ccccc21
InChIInChI=1S/C26H32N4O/c1-7-16-26(5,6)24(31)29-17-18-12-8-9-13-19(18)22-23(20-14-10-11-15-21(20)29)30(28-27-22)25(2,3)4/h8-15H,7,16-17H2,1-6H3
InChIKeyRBUGPFIQWRMYNP-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.04
Rot. Bonds3

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-dimethylpentan-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-dimethylpentan-1-one (PubChem CID 138712585) has the molecular formula C26H32N4O and a molecular weight of 416.57 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-dimethylpentan-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-dimethylpentan-1-one
PubChem CID138712585
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
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-dimethylpentan-1-one
SMILESCCCC(C)(C)C(=O)N1Cc2ccccc2-c2nnn(C(C)(C)C)c2-c2ccccc21
InChIInChI=1S/C26H32N4O/c1-7-16-26(5,6)24(31)29-17-18-12-8-9-13-19(18)22-23(20-14-10-11-15-21(20)29)30(28-27-22)25(2,3)4/h8-15H,7,16-17H2,1-6H3
InChIKeyRBUGPFIQWRMYNP-UHFFFAOYSA-N
XLogP6.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.04
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-dimethylpentan-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-dimethylpentan-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-dimethylpentan-1-one (CID 138712585) 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-dimethylpentan-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-dimethylpentan-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-dimethylpentan-1-one is CCCC(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-dimethylpentan-1-one?
The InChIKey is RBUGPFIQWRMYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-7-16-26(5,6)24(31)29-17-18-12-8-9-13-19(18)22-23(20-14-10-11-15-21(20)29)30(28-27-22)25(2,3)4/h8-15H,7,16-17H2,1-6H3.
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-dimethylpentan-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-dimethylpentan-1-one has a molecular weight of 416.57 g/mol, XLogP of 6.04, 3 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-dimethylpentan-1-one is sourced from PubChem (CID 138712585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).