sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate

C43H45N8NaO7 — CID 158626889

About sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate

sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate (PubChem CID 158626889) has the molecular formula C43H45N8NaO7 and a molecular weight of 808.87 g/mol. Its IUPAC name is sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate.

Molecular Properties

• Compound Name: sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate
• PubChem CID: 158626889
• Molecular Formula: C43H45N8NaO7
• Molecular Weight: 808.87 g/mol
• Exact Mass: 808.33
• IUPAC Name: sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate
• SMILES: CC(C)(CO)CO.CC(C)(CO)COC(=O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.COC(=O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.[H-].[Na+]
• InChI: InChI=1S/C21H20N4O3.C17H12N4O2.C5H12O2.Na.H/c1-21(2,11-26)12-28-20(27)14-6-16-15-7-17(13-4-3-5-22-8-13)23-10-18(15)25-19(16)24-9-14;1-23-17(22)11-5-13-12-6-14(10-3-2-4-18-7-10)19-9-15(12)21-16(13)20-8-11;1-5(2,3-6)4-7;;/h3-10,26H,11-12H2,1-2H3,(H,24,25);2-9H,1H3,(H,20,21);6-7H,3-4H2,1-2H3;;/q;;;+1;-1
• InChIKey: DCQPPFUVEVPCAR-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 222.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.87
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate?

The IUPAC name of sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate (CID 158626889) is sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate.

What is the SMILES notation for sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate?

The canonical SMILES for sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate is CC(C)(CO)CO.CC(C)(CO)COC(=O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.COC(=O)c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.[H-].[Na+].

What is the InChIKey of sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate?

The InChIKey is DCQPPFUVEVPCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.C17H12N4O2.C5H12O2.Na.H/c1-21(2,11-26)12-28-20(27)14-6-16-15-7-17(13-4-3-5-22-8-13)23-10-18(15)25-19(16)24-9-14;1-23-17(22)11-5-13-12-6-14(10-3-2-4-18-7-10)19-9-15(12)21-16(13)20-8-11;1-5(2,3-6)4-7;;/h3-10,26H,11-12H2,1-2H3,(H,24,25);2-9H,1H3,(H,20,21);6-7H,3-4H2,1-2H3;;/q;;;+1;-1.

What are the key properties of sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate?

sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate has a molecular weight of 808.87 g/mol, XLogP of 3.42, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2,2-dimethylpropane-1,3-diol;hydride;(3-hydroxy-2,2-dimethylpropyl) 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 158626889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).