3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C30H38N2O5 — CID 134388807

About 3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 134388807) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 134388807
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: 3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: O=C(O)CC(c1cccc(OCC2CCN(c3cc(O)ccc3C(=O)N3CCCCC3)CC2)c1)C1CC1
• InChI: InChI=1S/C30H38N2O5/c33-24-9-10-26(30(36)32-13-2-1-3-14-32)28(18-24)31-15-11-21(12-16-31)20-37-25-6-4-5-23(17-25)27(19-29(34)35)22-7-8-22/h4-6,9-10,17-18,21-22,27,33H,1-3,7-8,11-16,19-20H2,(H,34,35)
• InChIKey: TUJRFFFOWQKPLM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 134388807) is 3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is O=C(O)CC(c1cccc(OCC2CCN(c3cc(O)ccc3C(=O)N3CCCCC3)CC2)c1)C1CC1.

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

The InChIKey is TUJRFFFOWQKPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c33-24-9-10-26(30(36)32-13-2-1-3-14-32)28(18-24)31-15-11-21(12-16-31)20-37-25-6-4-5-23(17-25)27(19-29(34)35)22-7-8-22/h4-6,9-10,17-18,21-22,27,33H,1-3,7-8,11-16,19-20H2,(H,34,35).

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

3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 506.64 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 134388807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).