3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride

C50H49Br2Cl2N11O6S — CID 160661502

About 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride

3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride (PubChem CID 160661502) has the molecular formula C50H49Br2Cl2N11O6S and a molecular weight of 1162.79 g/mol. Its IUPAC name is 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride.

Molecular Properties

• Compound Name: 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride
• PubChem CID: 160661502
• Molecular Formula: C50H49Br2Cl2N11O6S
• Molecular Weight: 1162.79 g/mol
• Exact Mass: 1159.13
• IUPAC Name: 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride
• SMILES: C#Cc1ccccn1.CC1(C)CNC(=O)C1.CC1(C)Cc2nc3cc(Br)cnc3c(=O)n2C1.CC1(C)Cc2nc3cc(C#Cc4ccccn4)cnc3c(=O)n2C1.Nc1cc(Br)cnc1C(=O)O.O=S(Cl)Cl
• InChI: InChI=1S/C19H16N4O.C12H12BrN3O.C7H5N.C6H5BrN2O2.C6H11NO.Cl2OS/c1-19(2)10-16-22-15-9-13(6-7-14-5-3-4-8-20-14)11-21-17(15)18(24)23(16)12-19;1-12(2)4-9-15-8-3-7(13)5-14-10(8)11(17)16(9)6-12;1-2-7-5-3-4-6-8-7;7-3-1-4(8)5(6(10)11)9-2-3;1-6(2)3-5(8)7-4-6;1-4(2)3/h3-5,8-9,11H,10,12H2,1-2H3;3,5H,4,6H2,1-2H3;1,3-6H;1-2H,8H2,(H,10,11);3-4H2,1-2H3,(H,7,8)
• InChIKey: RLSPSNUBVCXRLS-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 243.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 1
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.79
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride?

The IUPAC name of 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride (CID 160661502) is 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride.

What is the SMILES notation for 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride?

The canonical SMILES for 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride is C#Cc1ccccn1.CC1(C)CNC(=O)C1.CC1(C)Cc2nc3cc(Br)cnc3c(=O)n2C1.CC1(C)Cc2nc3cc(C#Cc4ccccn4)cnc3c(=O)n2C1.Nc1cc(Br)cnc1C(=O)O.O=S(Cl)Cl.

What is the InChIKey of 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride?

The InChIKey is RLSPSNUBVCXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O.C12H12BrN3O.C7H5N.C6H5BrN2O2.C6H11NO.Cl2OS/c1-19(2)10-16-22-15-9-13(6-7-14-5-3-4-8-20-14)11-21-17(15)18(24)23(16)12-19;1-12(2)4-9-15-8-3-7(13)5-14-10(8)11(17)16(9)6-12;1-2-7-5-3-4-6-8-7;7-3-1-4(8)5(6(10)11)9-2-3;1-6(2)3-5(8)7-4-6;1-4(2)3/h3-5,8-9,11H,10,12H2,1-2H3;3,5H,4,6H2,1-2H3;1,3-6H;1-2H,8H2,(H,10,11);3-4H2,1-2H3,(H,7,8);.

What are the key properties of 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride?

3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride has a molecular weight of 1162.79 g/mol, XLogP of 8.07, 1 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride is sourced from PubChem (CID 160661502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).