4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid

C36H40N4O4 — CID 129246859

About 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid

4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid (PubChem CID 129246859) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid
• PubChem CID: 129246859
• Molecular Formula: C36H40N4O4
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.30
• IUPAC Name: 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3[C@@H](Cc3ccc(C5CCN(C(=O)O)CC5)c(CC)c3)CC4)c2)c1N
• InChI: InChI=1S/C36H40N4O4/c1-3-24-19-23(11-14-30(24)25-15-17-39(18-16-25)36(42)43)20-28-13-12-26-7-6-10-31(33(26)28)27-8-5-9-29(21-27)40-34(37)32(22-38-40)35(41)44-4-2/h5-11,14,19,21-22,25,28H,3-4,12-13,15-18,20,37H2,1-2H3,(H,42,43)/t28-/m1/s1
• InChIKey: QJEDYKAFOKHNPP-MUUNZHRXSA-N
• XLogP: 6.99
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid (CID 129246859) is 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3[C@@H](Cc3ccc(C5CCN(C(=O)O)CC5)c(CC)c3)CC4)c2)c1N.

What is the InChIKey of 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid?

The InChIKey is QJEDYKAFOKHNPP-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H40N4O4/c1-3-24-19-23(11-14-30(24)25-15-17-39(18-16-25)36(42)43)20-28-13-12-26-7-6-10-31(33(26)28)27-8-5-9-29(21-27)40-34(37)32(22-38-40)35(41)44-4-2/h5-11,14,19,21-22,25,28H,3-4,12-13,15-18,20,37H2,1-2H3,(H,42,43)/t28-/m1/s1.

What are the key properties of 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid?

4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid has a molecular weight of 592.74 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 129246859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).