5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C35H44N4O5 — CID 130200076

About 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 130200076) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 130200076
• Molecular Formula: C35H44N4O5
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.33
• IUPAC Name: 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: CCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4CC)n3)CCCC2C)ccc1C1CCN(C(=O)C(C)O)CC1
• InChI: InChI=1S/C35H44N4O5/c1-5-24-19-26(13-14-27(24)25-15-17-38(18-16-25)34(41)23(4)40)44-21-30-22(3)9-7-10-28(30)31-11-8-12-33(37-31)39-32(6-2)29(20-36-39)35(42)43/h8,11-14,19-20,22-23,25,40H,5-7,9-10,15-18,21H2,1-4H3,(H,42,43)
• InChIKey: RKUBLOVENWTXKK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 130200076) is 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4CC)n3)CCCC2C)ccc1C1CCN(C(=O)C(C)O)CC1.

What is the InChIKey of 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is RKUBLOVENWTXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-5-24-19-26(13-14-27(24)25-15-17-38(18-16-25)34(41)23(4)40)44-21-30-22(3)9-7-10-28(30)31-11-8-12-33(37-31)39-32(6-2)29(20-36-39)35(42)43/h8,11-14,19-20,22-23,25,40H,5-7,9-10,15-18,21H2,1-4H3,(H,42,43).

What are the key properties of 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 600.76 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 130200076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).