6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one

C15H17N3O — CID 58759355

IUPAC6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one
SMILESCc1c(C)n2nnc3cc(C(C)(C)C)cc(c1=O)c32
InChIInChI=1S/C15H17N3O/c1-8-9(2)18-13-11(14(8)19)6-10(15(3,4)5)7-12(13)16-17-18/h6-7H,1-5H3
InChIKeyPCYLSOYJPMURPU-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.59
Rot. Bonds

About 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one

6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one (PubChem CID 58759355) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one.

Molecular Properties

Compound Name6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one
PubChem CID58759355
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one
SMILESCc1c(C)n2nnc3cc(C(C)(C)C)cc(c1=O)c32
InChIInChI=1S/C15H17N3O/c1-8-9(2)18-13-11(14(8)19)6-10(15(3,4)5)7-12(13)16-17-18/h6-7H,1-5H3
InChIKeyPCYLSOYJPMURPU-UHFFFAOYSA-N
XLogP2.59
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one?
The IUPAC name of 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one (CID 58759355) is 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one.
What is the SMILES notation for 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one?
The canonical SMILES for 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one is Cc1c(C)n2nnc3cc(C(C)(C)C)cc(c1=O)c32.
What is the InChIKey of 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one?
The InChIKey is PCYLSOYJPMURPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-8-9(2)18-13-11(14(8)19)6-10(15(3,4)5)7-12(13)16-17-18/h6-7H,1-5H3.
What are the key properties of 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one?
6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one has a molecular weight of 255.32 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10,11-dimethyl-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaen-9-one is sourced from PubChem (CID 58759355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).