[(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate

C12H13N3O5S — CID 58506912

IUPAC[(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate
SMILESCc1cc(=O)n2c3c1ncc(=O)n3C[C@H]2COS(C)(=O)=O
InChIInChI=1S/C12H13N3O5S/c1-7-3-9(16)15-8(6-20-21(2,18)19)5-14-10(17)4-13-11(7)12(14)15/h3-4,8H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyYCZQROALBVRBSD-QMMMGPOBSA-N
MW311.32 g/mol
LogP-0.60
Rot. Bonds3

About [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate

[(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate (PubChem CID 58506912) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate
PubChem CID58506912
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name[(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate
SMILESCc1cc(=O)n2c3c1ncc(=O)n3C[C@H]2COS(C)(=O)=O
InChIInChI=1S/C12H13N3O5S/c1-7-3-9(16)15-8(6-20-21(2,18)19)5-14-10(17)4-13-11(7)12(14)15/h3-4,8H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyYCZQROALBVRBSD-QMMMGPOBSA-N
XLogP-0.60
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate (CID 58506912) is [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate is Cc1cc(=O)n2c3c1ncc(=O)n3C[C@H]2COS(C)(=O)=O.
What is the InChIKey of [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate?
The InChIKey is YCZQROALBVRBSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-7-3-9(16)15-8(6-20-21(2,18)19)5-14-10(17)4-13-11(7)12(14)15/h3-4,8H,5-6H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate?
[(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate has a molecular weight of 311.32 g/mol, XLogP of -0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-9-methyl-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate is sourced from PubChem (CID 58506912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).