ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate

C39H51FN2O5 — CID 160965938

About ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate

ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate (PubChem CID 160965938) has the molecular formula C39H51FN2O5 and a molecular weight of 646.84 g/mol. Its IUPAC name is ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate.

Molecular Properties

• Compound Name: ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
• PubChem CID: 160965938
• Molecular Formula: C39H51FN2O5
• Molecular Weight: 646.84 g/mol
• Exact Mass: 646.38
• IUPAC Name: ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
• SMILES: CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C)cc1=O)c1cc(-c2c(C)ccc(OC)c2C)cc(C)c1F
• InChI: InChI=1S/C39H51FN2O5/c1-9-47-37(45)22-30(32-20-31(18-27(6)39(32)40)38-25(4)11-12-35(46-8)28(38)7)21-34(43)33(17-24(2)3)42-23-29(26(5)19-36(42)44)13-16-41-14-10-15-41/h11-12,18-20,23-24,30,33H,9-10,13-17,21-22H2,1-8H3/t30-,33?/m0/s1
• InChIKey: PLMCFVUKDRFSMX-JKNLKRECSA-N
• XLogP: 7.43
• TPSA: 77.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.84
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate?

The IUPAC name of ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate (CID 160965938) is ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate.

What is the SMILES notation for ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate?

The canonical SMILES for ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C)cc1=O)c1cc(-c2c(C)ccc(OC)c2C)cc(C)c1F.

What is the InChIKey of ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate?

The InChIKey is PLMCFVUKDRFSMX-JKNLKRECSA-N. The full InChI is InChI=1S/C39H51FN2O5/c1-9-47-37(45)22-30(32-20-31(18-27(6)39(32)40)38-25(4)11-12-35(46-8)28(38)7)21-34(43)33(17-24(2)3)42-23-29(26(5)19-36(42)44)13-16-41-14-10-15-41/h11-12,18-20,23-24,30,33H,9-10,13-17,21-22H2,1-8H3/t30-,33?/m0/s1.

What are the key properties of ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate?

ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate has a molecular weight of 646.84 g/mol, XLogP of 7.43, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate is sourced from PubChem (CID 160965938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).