3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C38H49N3O4 — CID 121294361

About 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294361) has the molecular formula C38H49N3O4 and a molecular weight of 611.83 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 121294361
• Molecular Formula: C38H49N3O4
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.37
• IUPAC Name: 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: CCc1ccc(C(=O)N(CC(C)(C)C)c2cc(C)ccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C38H49N3O4/c1-6-27-10-13-32(37(44)41(25-38(3,4)5)35-20-26(2)14-17-39-35)34(21-27)40-18-15-28(16-19-40)24-45-31-9-7-8-30(22-31)33(23-36(42)43)29-11-12-29/h7-10,13-14,17,20-22,28-29,33H,6,11-12,15-16,18-19,23-25H2,1-5H3,(H,42,43)
• InChIKey: QBZNCOIAHUPMBW-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294361) is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is CCc1ccc(C(=O)N(CC(C)(C)C)c2cc(C)ccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is QBZNCOIAHUPMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O4/c1-6-27-10-13-32(37(44)41(25-38(3,4)5)35-20-26(2)14-17-39-35)34(21-27)40-18-15-28(16-19-40)24-45-31-9-7-8-30(22-31)33(23-36(42)43)29-11-12-29/h7-10,13-14,17,20-22,28-29,33H,6,11-12,15-16,18-19,23-25H2,1-5H3,(H,42,43).

What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 611.83 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).