12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid

C20H23N7O5S — CID 170429911

About 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid

12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid (PubChem CID 170429911) has the molecular formula C20H23N7O5S and a molecular weight of 473.52 g/mol. Its IUPAC name is 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid.

Molecular Properties

• Compound Name: 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid
• PubChem CID: 170429911
• Molecular Formula: C20H23N7O5S
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.15
• IUPAC Name: 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid
• SMILES: CCOc1cc(-c2ccc(N3CC4CC(C3)N4)nc2)c2c3cn[nH]c3nn2c1.O=S(=O)(O)O
• InChI: InChI=1S/C20H21N7O.H2O4S/c1-2-28-15-6-16(19-17-8-22-24-20(17)25-27(19)11-15)12-3-4-18(21-7-12)26-9-13-5-14(10-26)23-13;1-5(2,3)4/h3-4,6-8,11,13-14,23H,2,5,9-10H2,1H3,(H,24,25);(H2,1,2,3,4)
• InChIKey: KVXWGMLYBOPGKQ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 157.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid?

The IUPAC name of 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid (CID 170429911) is 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid.

What is the SMILES notation for 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid?

The canonical SMILES for 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid is CCOc1cc(-c2ccc(N3CC4CC(C3)N4)nc2)c2c3cn[nH]c3nn2c1.O=S(=O)(O)O.

What is the InChIKey of 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid?

The InChIKey is KVXWGMLYBOPGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O.H2O4S/c1-2-28-15-6-16(19-17-8-22-24-20(17)25-27(19)11-15)12-3-4-18(21-7-12)26-9-13-5-14(10-26)23-13;1-5(2,3)4/h3-4,6-8,11,13-14,23H,2,5,9-10H2,1H3,(H,24,25);(H2,1,2,3,4).

What are the key properties of 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid?

12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid has a molecular weight of 473.52 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid is sourced from PubChem (CID 170429911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).