3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C33H39FN2O4 — CID 166978138

About 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 166978138) has the molecular formula C33H39FN2O4 and a molecular weight of 546.68 g/mol. Its IUPAC name is 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 166978138
• Molecular Formula: C33H39FN2O4
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.29
• IUPAC Name: 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)c(CN3CCCCC3(C)C)c2)c(F)cn1
• InChI: InChI=1S/C33H39FN2O4/c1-21(32(37)38)15-22-7-8-23-10-12-29(40-30(23)16-22)26-11-9-24(27-18-31(39-4)35-19-28(27)34)17-25(26)20-36-14-6-5-13-33(36,2)3/h7-9,11,16-19,21,29H,5-6,10,12-15,20H2,1-4H3,(H,37,38)
• InChIKey: GZOSCGFGTYXOJH-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 166978138) is 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)c(CN3CCCCC3(C)C)c2)c(F)cn1.

What is the InChIKey of 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is GZOSCGFGTYXOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O4/c1-21(32(37)38)15-22-7-8-23-10-12-29(40-30(23)16-22)26-11-9-24(27-18-31(39-4)35-19-28(27)34)17-25(26)20-36-14-6-5-13-33(36,2)3/h7-9,11,16-19,21,29H,5-6,10,12-15,20H2,1-4H3,(H,37,38).

What are the key properties of 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 546.68 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166978138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).