2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C35H46N2O2 — CID 20672574

About 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 20672574) has the molecular formula C35H46N2O2 and a molecular weight of 526.77 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 20672574
• Molecular Formula: C35H46N2O2
• Molecular Weight: 526.77 g/mol
• Exact Mass: 526.36
• IUPAC Name: 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: C#Cc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
• InChI: InChI=1S/C35H46N2O2/c1-2-28-13-9-10-14-29(28)19-11-12-27-20-22-36(23-21-27)24-32-25-37(26-33(32)30-15-5-3-6-16-30)34(35(38)39)31-17-7-4-8-18-31/h1,3,5-6,9-10,13-16,27,31-34H,4,7-8,11-12,17-26H2,(H,38,39)
• InChIKey: ZCCWTKWAWGOASW-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.77
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 20672574) is 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is C#Cc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.

What is the InChIKey of 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is ZCCWTKWAWGOASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O2/c1-2-28-13-9-10-14-29(28)19-11-12-27-20-22-36(23-21-27)24-32-25-37(26-33(32)30-15-5-3-6-16-30)34(35(38)39)31-17-7-4-8-18-31/h1,3,5-6,9-10,13-16,27,31-34H,4,7-8,11-12,17-26H2,(H,38,39).

What are the key properties of 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 526.77 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20672574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).