(7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate

C12H15N3O5S — CID 58001730

IUPAC(7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate
SMILESCN1CC(=O)N2c3c1ccc(=O)n3CC2COS(C)(=O)=O
InChIInChI=1S/C12H15N3O5S/c1-13-6-11(17)15-8(7-20-21(2,18)19)5-14-10(16)4-3-9(13)12(14)15/h3-4,8H,5-7H2,1-2H3
InChIKeyFTMFWZNBPFXBPN-UHFFFAOYSA-N
MW313.34 g/mol
LogP-1.01
Rot. Bonds3

About (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate

(7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate (PubChem CID 58001730) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate
PubChem CID58001730
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name(7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate
SMILESCN1CC(=O)N2c3c1ccc(=O)n3CC2COS(C)(=O)=O
InChIInChI=1S/C12H15N3O5S/c1-13-6-11(17)15-8(7-20-21(2,18)19)5-14-10(16)4-3-9(13)12(14)15/h3-4,8H,5-7H2,1-2H3
InChIKeyFTMFWZNBPFXBPN-UHFFFAOYSA-N
XLogP-1.01
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate?
The IUPAC name of (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate (CID 58001730) is (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate.
What is the SMILES notation for (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate?
The canonical SMILES for (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate is CN1CC(=O)N2c3c1ccc(=O)n3CC2COS(C)(=O)=O.
What is the InChIKey of (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate?
The InChIKey is FTMFWZNBPFXBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-13-6-11(17)15-8(7-20-21(2,18)19)5-14-10(16)4-3-9(13)12(14)15/h3-4,8H,5-7H2,1-2H3.
What are the key properties of (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate?
(7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate has a molecular weight of 313.34 g/mol, XLogP of -1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-3-yl)methyl methanesulfonate is sourced from PubChem (CID 58001730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).