8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid

C28H27ClN6O5 — CID 68731818

About 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid

8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid (PubChem CID 68731818) has the molecular formula C28H27ClN6O5 and a molecular weight of 563.01 g/mol. Its IUPAC name is 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
• PubChem CID: 68731818
• Molecular Formula: C28H27ClN6O5
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.17
• IUPAC Name: 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
• SMILES: CCOC(=O)N1C2CCC1CC(c1c(C(=O)O)nnc3c(-c4ccc(Cl)c(OC)c4)c(-c4ccncc4)nn13)C2
• InChI: InChI=1S/C28H27ClN6O5/c1-3-40-28(38)34-18-5-6-19(34)13-17(12-18)25-24(27(36)37)31-32-26-22(16-4-7-20(29)21(14-16)39-2)23(33-35(25)26)15-8-10-30-11-9-15/h4,7-11,14,17-19H,3,5-6,12-13H2,1-2H3,(H,36,37)
• InChIKey: DVCZTYIWOAVUIR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 132.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?

The IUPAC name of 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid (CID 68731818) is 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid.

What is the SMILES notation for 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?

The canonical SMILES for 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid is CCOC(=O)N1C2CCC1CC(c1c(C(=O)O)nnc3c(-c4ccc(Cl)c(OC)c4)c(-c4ccncc4)nn13)C2.

What is the InChIKey of 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?

The InChIKey is DVCZTYIWOAVUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O5/c1-3-40-28(38)34-18-5-6-19(34)13-17(12-18)25-24(27(36)37)31-32-26-22(16-4-7-20(29)21(14-16)39-2)23(33-35(25)26)15-8-10-30-11-9-15/h4,7-11,14,17-19H,3,5-6,12-13H2,1-2H3,(H,36,37).

What are the key properties of 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?

8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid has a molecular weight of 563.01 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid is sourced from PubChem (CID 68731818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).