1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

C23H26N2O4 — CID 95219285

About 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (PubChem CID 95219285) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• PubChem CID: 95219285
• Molecular Formula: C23H26N2O4
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.19
• IUPAC Name: 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4c(c3)OCO4)nc2)C1
• InChI: InChI=1S/C23H26N2O4/c1-15(2)10-20(26)18-4-3-9-25(13-18)23(27)17-5-7-19(24-12-17)16-6-8-21-22(11-16)29-14-28-21/h5-8,11-12,15,18H,3-4,9-10,13-14H2,1-2H3/t18-/m1/s1
• InChIKey: WNRTVURJXORBPF-GOSISDBHSA-N
• XLogP: 3.94
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (CID 95219285) is 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4c(c3)OCO4)nc2)C1.

What is the InChIKey of 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The InChIKey is WNRTVURJXORBPF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15(2)10-20(26)18-4-3-9-25(13-18)23(27)17-5-7-19(24-12-17)16-6-8-21-22(11-16)29-14-28-21/h5-8,11-12,15,18H,3-4,9-10,13-14H2,1-2H3/t18-/m1/s1.

What are the key properties of 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one has a molecular weight of 394.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 95219285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).