3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C33H41N3O5 — CID 134388759

About 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 134388759) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 134388759
• Molecular Formula: C33H41N3O5
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.30
• IUPAC Name: 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• SMILES: CCC1(N(CCC#N)C(=O)c2ccc(O)cc2N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)CC1
• InChI: InChI=1S/C33H41N3O5/c1-2-33(13-14-33)36(16-4-15-34)32(40)28-10-9-26(37)20-30(28)35-17-11-23(12-18-35)22-41-27-6-3-5-25(19-27)29(21-31(38)39)24-7-8-24/h3,5-6,9-10,19-20,23-24,29,37H,2,4,7-8,11-14,16-18,21-22H2,1H3,(H,38,39)
• InChIKey: WMRMAPNVYCIFBH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 134388759) is 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is CCC1(N(CCC#N)C(=O)c2ccc(O)cc2N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)CC1.

What is the InChIKey of 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is WMRMAPNVYCIFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-2-33(13-14-33)36(16-4-15-34)32(40)28-10-9-26(37)20-30(28)35-17-11-23(12-18-35)22-41-27-6-3-5-25(19-27)29(21-31(38)39)24-7-8-24/h3,5-6,9-10,19-20,23-24,29,37H,2,4,7-8,11-14,16-18,21-22H2,1H3,(H,38,39).

What are the key properties of 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 559.71 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 134388759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).