4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C24H30BrN3O2 — CID 174986751

About 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 174986751) has the molecular formula C24H30BrN3O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 174986751
• Molecular Formula: C24H30BrN3O2
• Molecular Weight: 472.43 g/mol
• Exact Mass: 471.15
• IUPAC Name: 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: O=C(O)CCCN1CCC(CCc2ccc3c(n2)NCCC3)(c2cccc(Br)c2)C1
• InChI: InChI=1S/C24H30BrN3O2/c25-20-6-1-5-19(16-20)24(12-15-28(17-24)14-3-7-22(29)30)11-10-21-9-8-18-4-2-13-26-23(18)27-21/h1,5-6,8-9,16H,2-4,7,10-15,17H2,(H,26,27)(H,29,30)
• InChIKey: GSTUUUBOWHXZIW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.43
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 174986751) is 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCC(CCc2ccc3c(n2)NCCC3)(c2cccc(Br)c2)C1.

What is the InChIKey of 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is GSTUUUBOWHXZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O2/c25-20-6-1-5-19(16-20)24(12-15-28(17-24)14-3-7-22(29)30)11-10-21-9-8-18-4-2-13-26-23(18)27-21/h1,5-6,8-9,16H,2-4,7,10-15,17H2,(H,26,27)(H,29,30).

What are the key properties of 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 472.43 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 174986751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).