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

C32H37NO5 — CID 146314428

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

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314428) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 146314428
• Molecular Formula: C32H37NO5
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.27
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(-c2ccccc2OC)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C32H37NO5/c1-36-25-12-13-27(28-8-3-4-9-31(28)37-2)30(19-25)33-16-14-22(15-17-33)21-38-26-7-5-6-24(18-26)29(20-32(34)35)23-10-11-23/h3-9,12-13,18-19,22-23,29H,10-11,14-17,20-21H2,1-2H3,(H,34,35)/t29-/m0/s1
• InChIKey: GJZSBILYBOUVSK-LJAQVGFWSA-N
• XLogP: 6.63
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314428) is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(-c2ccccc2OC)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.

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

The InChIKey is GJZSBILYBOUVSK-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37NO5/c1-36-25-12-13-27(28-8-3-4-9-31(28)37-2)30(19-25)33-16-14-22(15-17-33)21-38-26-7-5-6-24(18-26)29(20-32(34)35)23-10-11-23/h3-9,12-13,18-19,22-23,29H,10-11,14-17,20-21H2,1-2H3,(H,34,35)/t29-/m0/s1.

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

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 515.65 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).