1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one

C22H26N2O3 — CID 97141221

About 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one

1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 97141221) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
• PubChem CID: 97141221
• Molecular Formula: C22H26N2O3
• Molecular Weight: 366.46 g/mol
• Exact Mass: 366.19
• IUPAC Name: 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
• SMILES: C[C@]1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)CCc2ccccn2)C1
• InChI: InChI=1S/C22H26N2O3/c1-22(14-17-6-8-19-20(13-17)27-16-26-19)10-4-12-24(15-22)21(25)9-7-18-5-2-3-11-23-18/h2-3,5-6,8,11,13H,4,7,9-10,12,14-16H2,1H3/t22-/m1/s1
• InChIKey: IOSKISBKRHUQGG-JOCHJYFZSA-N
• XLogP: 3.61
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.46
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?

The IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 97141221) is 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one.

What is the SMILES notation for 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?

The canonical SMILES for 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one is C[C@]1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)CCc2ccccn2)C1.

What is the InChIKey of 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?

The InChIKey is IOSKISBKRHUQGG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22(14-17-6-8-19-20(13-17)27-16-26-19)10-4-12-24(15-22)21(25)9-7-18-5-2-3-11-23-18/h2-3,5-6,8,11,13H,4,7,9-10,12,14-16H2,1H3/t22-/m1/s1.

What are the key properties of 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?

1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 97141221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).