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

C36H44N2O4 — CID 146328758

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

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146328758) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 146328758
• Molecular Formula: C36H44N2O4
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.33
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(-c2ccc(N3CCCCC3)cc2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C36H44N2O4/c1-41-31-14-15-33(27-10-12-30(13-11-27)37-18-3-2-4-19-37)35(23-31)38-20-16-26(17-21-38)25-42-32-7-5-6-29(22-32)34(24-36(39)40)28-8-9-28/h5-7,10-15,22-23,26,28,34H,2-4,8-9,16-21,24-25H2,1H3,(H,39,40)/t34-/m0/s1
• InChIKey: ZVTNBAFXPHZFCS-UMSFTDKQSA-N
• XLogP: 7.62
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	7.62
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-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146328758) is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(-c2ccc(N3CCCCC3)cc2)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-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is ZVTNBAFXPHZFCS-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-41-31-14-15-33(27-10-12-30(13-11-27)37-18-3-2-4-19-37)35(23-31)38-20-16-26(17-21-38)25-42-32-7-5-6-29(22-32)34(24-36(39)40)28-8-9-28/h5-7,10-15,22-23,26,28,34H,2-4,8-9,16-21,24-25H2,1H3,(H,39,40)/t34-/m0/s1.

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

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 568.76 g/mol, XLogP of 7.62, 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-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146328758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).