4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid

C36H40N4O5 — CID 137370778

About 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid

4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid (PubChem CID 137370778) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid
• PubChem CID: 137370778
• Molecular Formula: C36H40N4O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.30
• IUPAC Name: 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Cc3ccc(C5CCN(C(=O)O)CC5)c(CC)c3)CC4)n2)c1OC
• InChI: InChI=1S/C36H40N4O5/c1-4-24-20-23(12-15-28(24)25-16-18-39(19-17-25)36(42)43)21-27-14-13-26-8-6-9-29(33(26)27)31-10-7-11-32(38-31)40-34(44-3)30(22-37-40)35(41)45-5-2/h6-12,15,20,22,25,27H,4-5,13-14,16-19,21H2,1-3H3,(H,42,43)
• InChIKey: JETVMCGGLCBJTC-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid (CID 137370778) is 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Cc3ccc(C5CCN(C(=O)O)CC5)c(CC)c3)CC4)n2)c1OC.

What is the InChIKey of 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid?

The InChIKey is JETVMCGGLCBJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-4-24-20-23(12-15-28(24)25-16-18-39(19-17-25)36(42)43)21-27-14-13-26-8-6-9-29(33(26)27)31-10-7-11-32(38-31)40-34(44-3)30(22-37-40)35(41)45-5-2/h6-12,15,20,22,25,27H,4-5,13-14,16-19,21H2,1-3H3,(H,42,43).

What are the key properties of 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid?

4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid has a molecular weight of 608.74 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137370778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).