3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid

C23H23N5O4 — CID 139450791

About 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid

3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid (PubChem CID 139450791) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid
• PubChem CID: 139450791
• Molecular Formula: C23H23N5O4
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.18
• IUPAC Name: 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(C(CC(=O)O)NC(=O)N2CC(/C=C/c3ccc4cccnc4n3)C2)cn1
• InChI: InChI=1S/C23H23N5O4/c1-32-20-9-6-17(12-25-20)19(11-21(29)30)27-23(31)28-13-15(14-28)4-7-18-8-5-16-3-2-10-24-22(16)26-18/h2-10,12,15,19H,11,13-14H2,1H3,(H,27,31)(H,29,30)/b7-4+
• InChIKey: UUSGWQGJXNPKKU-QPJJXVBHSA-N
• XLogP: 2.90
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid (CID 139450791) is 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)N2CC(/C=C/c3ccc4cccnc4n3)C2)cn1.

What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid?

The InChIKey is UUSGWQGJXNPKKU-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-32-20-9-6-17(12-25-20)19(11-21(29)30)27-23(31)28-13-15(14-28)4-7-18-8-5-16-3-2-10-24-22(16)26-18/h2-10,12,15,19H,11,13-14H2,1H3,(H,27,31)(H,29,30)/b7-4+.

What are the key properties of 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid?

3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid has a molecular weight of 433.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-3-pyridinyl)-3-[[3-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]azetidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139450791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).