(1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H22N6O3S — CID 172674432

About (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172674432) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172674432
• Molecular Formula: C19H22N6O3S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.15
• IUPAC Name: (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4nccn4C)c(=O)n2C3)c1
• InChI: InChI=1S/C19H22N6O3S/c1-22-11-17(21-12-22)29(27,28)24-8-13-7-14(10-24)16-4-3-15(19(26)25(16)9-13)18-20-5-6-23(18)2/h3-6,11-14H,7-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: PLFCTHCDIHYBTP-UONOGXRCSA-N
• XLogP: 0.79
• TPSA: 95.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172674432) is (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4nccn4C)c(=O)n2C3)c1.

What is the InChIKey of (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is PLFCTHCDIHYBTP-UONOGXRCSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-22-11-17(21-12-22)29(27,28)24-8-13-7-14(10-24)16-4-3-15(19(26)25(16)9-13)18-20-5-6-23(18)2/h3-6,11-14H,7-10H2,1-2H3/t13-,14+/m0/s1.

What are the key properties of (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 414.49 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172674432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).