2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one

C14H15N3O — CID 21360772

IUPAC2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one
SMILESCc1nc2c(C)c(C)c3nc(C)c(=O)c(c1C)n23
InChIInChI=1S/C14H15N3O/c1-6-7(2)14-16-10(5)12(18)11-8(3)9(4)15-13(6)17(11)14/h1-5H3
InChIKeyQBWKYWLYDKVEBV-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.22
Rot. Bonds

About 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one

2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one (PubChem CID 21360772) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one.

Molecular Properties

Compound Name2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one
PubChem CID21360772
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one
SMILESCc1nc2c(C)c(C)c3nc(C)c(=O)c(c1C)n23
InChIInChI=1S/C14H15N3O/c1-6-7(2)14-16-10(5)12(18)11-8(3)9(4)15-13(6)17(11)14/h1-5H3
InChIKeyQBWKYWLYDKVEBV-UHFFFAOYSA-N
XLogP2.22
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one?
The IUPAC name of 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one (CID 21360772) is 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one.
What is the SMILES notation for 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one?
The canonical SMILES for 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one is Cc1nc2c(C)c(C)c3nc(C)c(=O)c(c1C)n23.
What is the InChIKey of 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one?
The InChIKey is QBWKYWLYDKVEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-6-7(2)14-16-10(5)12(18)11-8(3)9(4)15-13(6)17(11)14/h1-5H3.
What are the key properties of 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one?
2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one has a molecular weight of 241.29 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,9,10-pentamethyl-5,11,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-7-one is sourced from PubChem (CID 21360772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).