3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid

C25H24N4O5 — CID 10115479

About 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid (PubChem CID 10115479) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid
• PubChem CID: 10115479
• Molecular Formula: C25H24N4O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.17
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid
• SMILES: O=C(O)CC(Cn1cnc(C#CC(O)c2ccc3c(n2)NCCC3)c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N4O5/c30-21(20-6-3-16-2-1-9-26-25(16)28-20)7-5-19-13-29(14-27-19)12-18(11-24(31)32)17-4-8-22-23(10-17)34-15-33-22/h3-4,6,8,10,13-14,18,21,30H,1-2,9,11-12,15H2,(H,26,28)(H,31,32)
• InChIKey: MIFOCUHCSRRTRI-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 118.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid (CID 10115479) is 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid is O=C(O)CC(Cn1cnc(C#CC(O)c2ccc3c(n2)NCCC3)c1)c1ccc2c(c1)OCO2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid?

The InChIKey is MIFOCUHCSRRTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c30-21(20-6-3-16-2-1-9-26-25(16)28-20)7-5-19-13-29(14-27-19)12-18(11-24(31)32)17-4-8-22-23(10-17)34-15-33-22/h3-4,6,8,10,13-14,18,21,30H,1-2,9,11-12,15H2,(H,26,28)(H,31,32).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid?

3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid has a molecular weight of 460.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-4-[4-[3-hydroxy-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-ynyl]imidazol-1-yl]butanoic acid is sourced from PubChem (CID 10115479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).