methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate

C29H40FN3O4 — CID 156565014

About methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate

methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate (PubChem CID 156565014) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate
• PubChem CID: 156565014
• Molecular Formula: C29H40FN3O4
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.30
• IUPAC Name: methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate
• SMILES: COC(=O)CC(CN1CCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OCC(C)OC)c1
• InChI: InChI=1S/C29H40FN3O4/c1-21(35-2)19-37-26-8-4-6-23(16-26)24(17-27(34)36-3)18-33-15-13-29(30,20-33)12-11-25-10-9-22-7-5-14-31-28(22)32-25/h4,6,8-10,16,21,24H,5,7,11-15,17-20H2,1-3H3,(H,31,32)
• InChIKey: MAKNBSHWFWTJQV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate (CID 156565014) is methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate.

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

The canonical SMILES for methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate is COC(=O)CC(CN1CCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OCC(C)OC)c1.

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

The InChIKey is MAKNBSHWFWTJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-21(35-2)19-37-26-8-4-6-23(16-26)24(17-27(34)36-3)18-33-15-13-29(30,20-33)12-11-25-10-9-22-7-5-14-31-28(22)32-25/h4,6,8-10,16,21,24H,5,7,11-15,17-20H2,1-3H3,(H,31,32).

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

methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate has a molecular weight of 513.65 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxypropoxy)phenyl]butanoate is sourced from PubChem (CID 156565014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).