3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C33H39N3O5 — CID 121294298

About 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294298) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 121294298
• Molecular Formula: C33H39N3O5
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.29
• IUPAC Name: 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: CCN(C(=O)c1ccc(OC)cc1N1CCC(COc2cccc(C(CC(=O)O)C3CC3)c2)CC1)c1ccccn1
• InChI: InChI=1S/C33H39N3O5/c1-3-36(31-9-4-5-16-34-31)33(39)28-13-12-26(40-2)20-30(28)35-17-14-23(15-18-35)22-41-27-8-6-7-25(19-27)29(21-32(37)38)24-10-11-24/h4-9,12-13,16,19-20,23-24,29H,3,10-11,14-15,17-18,21-22H2,1-2H3,(H,37,38)
• InChIKey: RERBMGUUTUSHRQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294298) is 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is CCN(C(=O)c1ccc(OC)cc1N1CCC(COc2cccc(C(CC(=O)O)C3CC3)c2)CC1)c1ccccn1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is RERBMGUUTUSHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-3-36(31-9-4-5-16-34-31)33(39)28-13-12-26(40-2)20-30(28)35-17-14-23(15-18-35)22-41-27-8-6-7-25(19-27)29(21-32(37)38)24-10-11-24/h4-9,12-13,16,19-20,23-24,29H,3,10-11,14-15,17-18,21-22H2,1-2H3,(H,37,38).

What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 557.69 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).