(3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid

C25H33N3O3 — CID 174336770

About (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid

(3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid (PubChem CID 174336770) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid
• PubChem CID: 174336770
• Molecular Formula: C25H33N3O3
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.25
• IUPAC Name: (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid
• SMILES: O=C(O)C[C@@H](CO[C@@H]1CCCN(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
• InChI: InChI=1S/C25H33N3O3/c29-24(30)16-21(19-6-2-1-3-7-19)18-31-23-9-5-14-28(17-23)15-12-22-11-10-20-8-4-13-26-25(20)27-22/h1-3,6-7,10-11,21,23H,4-5,8-9,12-18H2,(H,26,27)(H,29,30)/t21-,23+/m0/s1
• InChIKey: BRXFZGYQCDLLNX-JTHBVZDNSA-N
• XLogP: 3.72
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid?

The IUPAC name of (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid (CID 174336770) is (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid.

What is the SMILES notation for (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid?

The canonical SMILES for (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid is O=C(O)C[C@@H](CO[C@@H]1CCCN(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1.

What is the InChIKey of (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid?

The InChIKey is BRXFZGYQCDLLNX-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H33N3O3/c29-24(30)16-21(19-6-2-1-3-7-19)18-31-23-9-5-14-28(17-23)15-12-22-11-10-20-8-4-13-26-25(20)27-22/h1-3,6-7,10-11,21,23H,4-5,8-9,12-18H2,(H,26,27)(H,29,30)/t21-,23+/m0/s1.

What are the key properties of (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid?

(3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid has a molecular weight of 423.56 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid is sourced from PubChem (CID 174336770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).