tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate

C35H50FN3O4 — CID 146417489

About tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate

tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate (PubChem CID 146417489) has the molecular formula C35H50FN3O4 and a molecular weight of 595.80 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate
• PubChem CID: 146417489
• Molecular Formula: C35H50FN3O4
• Molecular Weight: 595.80 g/mol
• Exact Mass: 595.38
• IUPAC Name: tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate
• SMILES: CC1(C)CCc2ccc(CCCCOC3CCN(C(C(=O)OC(C)(C)C)c4cc(F)ccc4C4CCCCO4)C3)nc2N1
• InChI: InChI=1S/C35H50FN3O4/c1-34(2,3)43-33(40)31(29-22-25(36)13-15-28(29)30-11-7-9-21-42-30)39-19-17-27(23-39)41-20-8-6-10-26-14-12-24-16-18-35(4,5)38-32(24)37-26/h12-15,22,27,30-31H,6-11,16-21,23H2,1-5H3,(H,37,38)
• InChIKey: ZBAKNPNGEBWLHV-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.80
LogP ≤ 5	7.10
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 tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate?

The IUPAC name of tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate (CID 146417489) is tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate?

The canonical SMILES for tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate is CC1(C)CCc2ccc(CCCCOC3CCN(C(C(=O)OC(C)(C)C)c4cc(F)ccc4C4CCCCO4)C3)nc2N1.

What is the InChIKey of tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate?

The InChIKey is ZBAKNPNGEBWLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50FN3O4/c1-34(2,3)43-33(40)31(29-22-25(36)13-15-28(29)30-11-7-9-21-42-30)39-19-17-27(23-39)41-20-8-6-10-26-14-12-24-16-18-35(4,5)38-32(24)37-26/h12-15,22,27,30-31H,6-11,16-21,23H2,1-5H3,(H,37,38).

What are the key properties of tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate?

tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate has a molecular weight of 595.80 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate is sourced from PubChem (CID 146417489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).