2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane

C76H107F2N5O11 — CID 158573503

About 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane

2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane (PubChem CID 158573503) has the molecular formula C76H107F2N5O11 and a molecular weight of 1304.71 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane.

Molecular Properties

• Compound Name: 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane
• PubChem CID: 158573503
• Molecular Formula: C76H107F2N5O11
• Molecular Weight: 1304.71 g/mol
• Exact Mass: 1303.79
• IUPAC Name: 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane
• SMILES: C.CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C)cc1=O)c1cc(-c2c(C)cc(OC)cc2C)cc(C)c1F.CCOC(=O)C[C@H](N)c1cc(-c2c(C)cc(OC)cc2C)cc(C)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)O)cc1CCN(C)C
• InChI: InChI=1S/C38H51FN2O5.C21H26FNO3.C16H26N2O3.CH4/c1-11-46-36(44)21-29(32-19-30(15-27(7)38(32)39)37-25(5)16-31(45-10)17-26(37)6)20-34(42)33(14-23(2)3)41-22-28(12-13-40(8)9)24(4)18-35(41)43;1-6-26-19(24)11-18(23)17-10-15(7-14(4)21(17)22)20-12(2)8-16(25-5)9-13(20)3;1-11(2)8-14(16(20)21)18-10-13(6-7-17(4)5)12(3)9-15(18)19;/h15-19,22-23,29,33H,11-14,20-21H2,1-10H3;7-10,18H,6,11,23H2,1-5H3;9-11,14H,6-8H2,1-5H3,(H,20,21);1H4/t29-,33?;18-;;/m00../s1
• InChIKey: HSJIVEOWGIVEQW-RMJYPFMHSA-N
• XLogP: 14.23
• TPSA: 201.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.71
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane?

The IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane (CID 158573503) is 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane.

What is the SMILES notation for 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane?

The canonical SMILES for 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane is C.CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C)cc1=O)c1cc(-c2c(C)cc(OC)cc2C)cc(C)c1F.CCOC(=O)C[C@H](N)c1cc(-c2c(C)cc(OC)cc2C)cc(C)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)O)cc1CCN(C)C.

What is the InChIKey of 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane?

The InChIKey is HSJIVEOWGIVEQW-RMJYPFMHSA-N. The full InChI is InChI=1S/C38H51FN2O5.C21H26FNO3.C16H26N2O3.CH4/c1-11-46-36(44)21-29(32-19-30(15-27(7)38(32)39)37-25(5)16-31(45-10)17-26(37)6)20-34(42)33(14-23(2)3)41-22-28(12-13-40(8)9)24(4)18-35(41)43;1-6-26-19(24)11-18(23)17-10-15(7-14(4)21(17)22)20-12(2)8-16(25-5)9-13(20)3;1-11(2)8-14(16(20)21)18-10-13(6-7-17(4)5)12(3)9-15(18)19;/h15-19,22-23,29,33H,11-14,20-21H2,1-10H3;7-10,18H,6,11,23H2,1-5H3;9-11,14H,6-8H2,1-5H3,(H,20,21);1H4/t29-,33?;18-;;/m00../s1.

What are the key properties of 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane?

2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane has a molecular weight of 1304.71 g/mol, XLogP of 14.23, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane is sourced from PubChem (CID 158573503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).