3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid

C33H45N3O7S — CID 87453923

About 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid

3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (PubChem CID 87453923) has the molecular formula C33H45N3O7S and a molecular weight of 627.80 g/mol. Its IUPAC name is 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
• PubChem CID: 87453923
• Molecular Formula: C33H45N3O7S
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.30
• IUPAC Name: 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
• SMILES: COc1cc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)ccc1OCCOCCSC(C)=O
• InChI: InChI=1S/C33H45N3O7S/c1-23(37)44-19-18-42-16-17-43-29-9-6-26(21-30(29)41-2)27(22-32(39)40)20-24-11-14-36(15-12-24)31(38)10-8-28-7-5-25-4-3-13-34-33(25)35-28/h5-7,9,21,24,27H,3-4,8,10-20,22H2,1-2H3,(H,34,35)(H,39,40)
• InChIKey: ADFLCSYEPITRCB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?

The IUPAC name of 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (CID 87453923) is 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.

What is the SMILES notation for 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?

The canonical SMILES for 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is COc1cc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)ccc1OCCOCCSC(C)=O.

What is the InChIKey of 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?

The InChIKey is ADFLCSYEPITRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O7S/c1-23(37)44-19-18-42-16-17-43-29-9-6-26(21-30(29)41-2)27(22-32(39)40)20-24-11-14-36(15-12-24)31(38)10-8-28-7-5-25-4-3-13-34-33(25)35-28/h5-7,9,21,24,27H,3-4,8,10-20,22H2,1-2H3,(H,34,35)(H,39,40).

What are the key properties of 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?

3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 627.80 g/mol, XLogP of 4.94, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 87453923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).