1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

C23H28N2O4 — CID 136713648

About 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (PubChem CID 136713648) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• PubChem CID: 136713648
• Molecular Formula: C23H28N2O4
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.20
• IUPAC Name: 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• SMILES: COc1cc(-c2ccc(C(=O)N3CCC[C@@H](C(=O)CC(C)C)C3)cn2)ccc1O
• InChI: InChI=1S/C23H28N2O4/c1-15(2)11-21(27)18-5-4-10-25(14-18)23(28)17-6-8-19(24-13-17)16-7-9-20(26)22(12-16)29-3/h6-9,12-13,15,18,26H,4-5,10-11,14H2,1-3H3/t18-/m1/s1
• InChIKey: GEZDCLYEZBAXPK-GOSISDBHSA-N
• XLogP: 3.93
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (CID 136713648) is 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is COc1cc(-c2ccc(C(=O)N3CCC[C@@H](C(=O)CC(C)C)C3)cn2)ccc1O.

What is the InChIKey of 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The InChIKey is GEZDCLYEZBAXPK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)11-21(27)18-5-4-10-25(14-18)23(28)17-6-8-19(24-13-17)16-7-9-20(26)22(12-16)29-3/h6-9,12-13,15,18,26H,4-5,10-11,14H2,1-3H3/t18-/m1/s1.

What are the key properties of 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one has a molecular weight of 396.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 136713648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).