tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid

C60H81F2N5O8 — CID 158910951

About tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid

tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid (PubChem CID 158910951) has the molecular formula C60H81F2N5O8 and a molecular weight of 1038.33 g/mol. Its IUPAC name is tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid
• PubChem CID: 158910951
• Molecular Formula: C60H81F2N5O8
• Molecular Weight: 1038.33 g/mol
• Exact Mass: 1037.61
• IUPAC Name: tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid
• SMILES: CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(C)(CCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.COc1ccc([C@H](CC(=O)O)N2CC(C)(CCCCc3ccc4c(n3)CCCC4)C2)cc1F
• InChI: InChI=1S/C33H46FN3O5.C27H35FN2O3/c1-7-41-29(38)20-27(24-14-16-28(40-6)26(34)19-24)36-21-33(5,22-36)17-9-8-12-25-15-13-23-11-10-18-37(30(23)35-25)31(39)42-32(2,3)4;1-27(14-6-5-8-21-12-10-19-7-3-4-9-23(19)29-21)17-30(18-27)24(16-26(31)32)20-11-13-25(33-2)22(28)15-20/h13-16,19,27H,7-12,17-18,20-22H2,1-6H3;10-13,15,24H,3-9,14,16-18H2,1-2H3,(H,31,32)/t27-;24-/m00/s1
• InChIKey: JGQGSEHMFSSHBT-WMASNBRCSA-N
• XLogP: 12.01
• TPSA: 143.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.33
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid?

The IUPAC name of tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid (CID 158910951) is tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid.

What is the SMILES notation for tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid?

The canonical SMILES for tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(C)(CCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.COc1ccc([C@H](CC(=O)O)N2CC(C)(CCCCc3ccc4c(n3)CCCC4)C2)cc1F.

What is the InChIKey of tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid?

The InChIKey is JGQGSEHMFSSHBT-WMASNBRCSA-N. The full InChI is InChI=1S/C33H46FN3O5.C27H35FN2O3/c1-7-41-29(38)20-27(24-14-16-28(40-6)26(34)19-24)36-21-33(5,22-36)17-9-8-12-25-15-13-23-11-10-18-37(30(23)35-25)31(39)42-32(2,3)4;1-27(14-6-5-8-21-12-10-19-7-3-4-9-23(19)29-21)17-30(18-27)24(16-26(31)32)20-11-13-25(33-2)22(28)15-20/h13-16,19,27H,7-12,17-18,20-22H2,1-6H3;10-13,15,24H,3-9,14,16-18H2,1-2H3,(H,31,32)/t27-;24-/m00/s1.

What are the key properties of tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid?

tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid has a molecular weight of 1038.33 g/mol, XLogP of 12.01, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 158910951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).