2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C25H33N3O3 — CID 142419025

About 2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 142419025) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 142419025
• Molecular Formula: C25H33N3O3
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.25
• IUPAC Name: 2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: Cc1cccc(C(C(=O)O)N2CCC(OCCCCc3ccc4c(n3)NCCC4)C2)c1
• InChI: InChI=1S/C25H33N3O3/c1-18-6-4-7-20(16-18)23(25(29)30)28-14-12-22(17-28)31-15-3-2-9-21-11-10-19-8-5-13-26-24(19)27-21/h4,6-7,10-11,16,22-23H,2-3,5,8-9,12-15,17H2,1H3,(H,26,27)(H,29,30)
• InChIKey: YIMZOLJIRKORMV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 142419025) is 2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is Cc1cccc(C(C(=O)O)N2CCC(OCCCCc3ccc4c(n3)NCCC4)C2)c1.

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

The InChIKey is YIMZOLJIRKORMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18-6-4-7-20(16-18)23(25(29)30)28-14-12-22(17-28)31-15-3-2-9-21-11-10-19-8-5-13-26-24(19)27-21/h4,6-7,10-11,16,22-23H,2-3,5,8-9,12-15,17H2,1H3,(H,26,27)(H,29,30).

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

2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 423.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 142419025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).