methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

C29H38FN3O4 — CID 146417414

About methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (PubChem CID 146417414) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
• PubChem CID: 146417414
• Molecular Formula: C29H38FN3O4
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.28
• IUPAC Name: methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
• SMILES: COC(=O)C(c1cc(F)ccc1C1CCOC1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H38FN3O4/c1-35-29(34)27(26-17-22(30)8-10-25(26)21-12-16-36-19-21)33-14-11-24(18-33)37-15-3-2-6-23-9-7-20-5-4-13-31-28(20)32-23/h7-10,17,21,24,27H,2-6,11-16,18-19H2,1H3,(H,31,32)
• InChIKey: VNYGBWXGPQGRTM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

The IUPAC name of methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (CID 146417414) is methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is COC(=O)C(c1cc(F)ccc1C1CCOC1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

The InChIKey is VNYGBWXGPQGRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-35-29(34)27(26-17-22(30)8-10-25(26)21-12-16-36-19-21)33-14-11-24(18-33)37-15-3-2-6-23-9-7-20-5-4-13-31-28(20)32-23/h7-10,17,21,24,27H,2-6,11-16,18-19H2,1H3,(H,31,32).

What are the key properties of methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate has a molecular weight of 511.64 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 146417414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).