3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid

C24H30N4O4 — CID 57066137

About 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid

3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 57066137) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 57066137
• Molecular Formula: C24H30N4O4
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
• SMILES: COc1cncc(C(CC(=O)O)N2CCC(CCCc3ccc4c(n3)NCCC4)C2=O)c1
• InChI: InChI=1S/C24H30N4O4/c1-32-20-12-18(14-25-15-20)21(13-22(29)30)28-11-9-17(24(28)31)4-2-6-19-8-7-16-5-3-10-26-23(16)27-19/h7-8,12,14-15,17,21H,2-6,9-11,13H2,1H3,(H,26,27)(H,29,30)
• InChIKey: UGYGWPOLHLKNDL-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid (CID 57066137) is 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid is COc1cncc(C(CC(=O)O)N2CCC(CCCc3ccc4c(n3)NCCC4)C2=O)c1.

What is the InChIKey of 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is UGYGWPOLHLKNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-32-20-12-18(14-25-15-20)21(13-22(29)30)28-11-9-17(24(28)31)4-2-6-19-8-7-16-5-3-10-26-23(16)27-19/h7-8,12,14-15,17,21H,2-6,9-11,13H2,1H3,(H,26,27)(H,29,30).

What are the key properties of 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?

3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 438.53 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 57066137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).