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

C35H38N4O6 — CID 129246933

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

4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid (PubChem CID 129246933) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is 4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid
• PubChem CID: 129246933
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: 4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3[C@@H](Oc3ccc(C5CCN(C(=O)O)CC5)c(CC)c3)CC4)n2)c1OC
• InChI: InChI=1S/C35H38N4O6/c1-4-22-20-25(13-14-26(22)23-16-18-38(19-17-23)35(41)42)45-30-15-12-24-8-6-9-27(32(24)30)29-10-7-11-31(37-29)39-33(43-3)28(21-36-39)34(40)44-5-2/h6-11,13-14,20-21,23,30H,4-5,12,15-19H2,1-3H3,(H,41,42)/t30-/m0/s1
• InChIKey: NHZXAAVPVGAFEC-PMERELPUSA-N
• XLogP: 6.61
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid (CID 129246933) is 4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3[C@@H](Oc3ccc(C5CCN(C(=O)O)CC5)c(CC)c3)CC4)n2)c1OC.

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

The InChIKey is NHZXAAVPVGAFEC-PMERELPUSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-4-22-20-25(13-14-26(22)23-16-18-38(19-17-23)35(41)42)45-30-15-12-24-8-6-9-27(32(24)30)29-10-7-11-31(37-29)39-33(43-3)28(21-36-39)34(40)44-5-2/h6-11,13-14,20-21,23,30H,4-5,12,15-19H2,1-3H3,(H,41,42)/t30-/m0/s1.

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

4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid has a molecular weight of 610.71 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 129246933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).