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

C32H39N3O3 — CID 165121316

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

(2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid (PubChem CID 165121316) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is (2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
• PubChem CID: 165121316
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: (2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
• SMILES: O=C(O)[C@H](CCO[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C32H39N3O3/c36-32(37)30(27-11-4-10-26(22-27)24-8-2-1-3-9-24)17-21-38-29-14-7-20-35(23-29)19-6-13-28-16-15-25-12-5-18-33-31(25)34-28/h1-4,8-11,15-16,22,29-30H,5-7,12-14,17-21,23H2,(H,33,34)(H,36,37)/t29-,30-/m1/s1
• InChIKey: WZUYYGJFGBRQPA-LOYHVIPDSA-N
• XLogP: 5.78
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid (CID 165121316) is (2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid.

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

The canonical SMILES for (2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid is O=C(O)[C@H](CCO[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cccc(-c2ccccc2)c1.

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

The InChIKey is WZUYYGJFGBRQPA-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H39N3O3/c36-32(37)30(27-11-4-10-26(22-27)24-8-2-1-3-9-24)17-21-38-29-14-7-20-35(23-29)19-6-13-28-16-15-25-12-5-18-33-31(25)34-28/h1-4,8-11,15-16,22,29-30H,5-7,12-14,17-21,23H2,(H,33,34)(H,36,37)/t29-,30-/m1/s1.

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

(2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid has a molecular weight of 513.68 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid is sourced from PubChem (CID 165121316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).