2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

C27H40N4O4 — CID 30955540

About 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (PubChem CID 30955540) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
• PubChem CID: 30955540
• Molecular Formula: C27H40N4O4
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.30
• IUPAC Name: 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
• SMILES: C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)C1
• InChI: InChI=1S/C27H40N4O4/c1-20-14-21(2)17-31(16-20)26(33)19-30-12-10-29(11-13-30)18-25(32)28-22-6-7-23-24(15-22)35-27(34-23)8-4-3-5-9-27/h6-7,15,20-21H,3-5,8-14,16-19H2,1-2H3,(H,28,32)/t20-,21-/m1/s1
• InChIKey: HFWYOWIANLLTAE-NHCUHLMSSA-N
• XLogP: 3.18
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?

The IUPAC name of 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (CID 30955540) is 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.

What is the SMILES notation for 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?

The canonical SMILES for 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)C1.

What is the InChIKey of 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?

The InChIKey is HFWYOWIANLLTAE-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-20-14-21(2)17-31(16-20)26(33)19-30-12-10-29(11-13-30)18-25(32)28-22-6-7-23-24(15-22)35-27(34-23)8-4-3-5-9-27/h6-7,15,20-21H,3-5,8-14,16-19H2,1-2H3,(H,28,32)/t20-,21-/m1/s1.

What are the key properties of 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?

2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide has a molecular weight of 484.64 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is sourced from PubChem (CID 30955540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).