1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid

C36H40N4O5 — CID 118627985

About 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid

1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid (PubChem CID 118627985) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
• PubChem CID: 118627985
• Molecular Formula: C36H40N4O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.30
• IUPAC Name: 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
• SMILES: CCOC(=O)N1CCC(c2ccc(OC3CCc4cccc(-c5cccc(-n6ncc(C(=O)O)c6CC)n5)c43)cc2CC)CC1
• InChI: InChI=1S/C36H40N4O5/c1-4-23-21-26(14-15-27(23)24-17-19-39(20-18-24)36(43)44-6-3)45-32-16-13-25-9-7-10-28(34(25)32)30-11-8-12-33(38-30)40-31(5-2)29(22-37-40)35(41)42/h7-12,14-15,21-22,24,32H,4-6,13,16-20H2,1-3H3,(H,41,42)
• InChIKey: KBVPUQZKNKDPAI-UHFFFAOYSA-N
• XLogP: 7.16
• 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	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid (CID 118627985) is 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid is CCOC(=O)N1CCC(c2ccc(OC3CCc4cccc(-c5cccc(-n6ncc(C(=O)O)c6CC)n5)c43)cc2CC)CC1.

What is the InChIKey of 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid?

The InChIKey is KBVPUQZKNKDPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-4-23-21-26(14-15-27(23)24-17-19-39(20-18-24)36(43)44-6-3)45-32-16-13-25-9-7-10-28(34(25)32)30-11-8-12-33(38-30)40-31(5-2)29(22-37-40)35(41)42/h7-12,14-15,21-22,24,32H,4-6,13,16-20H2,1-3H3,(H,41,42).

What are the key properties of 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid?

1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 608.74 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 118627985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).