N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide

C28H34N2O6 — CID 133126931

About N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide

N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide (PubChem CID 133126931) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
• PubChem CID: 133126931
• Molecular Formula: C28H34N2O6
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.24
• IUPAC Name: N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
• SMILES: COCCO[C@@H]1[C@@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1ccc3c(c1)OCO3)CC2
• InChI: InChI=1S/C28H34N2O6/c1-18(2)26(31)29-24-20-6-4-5-7-21(20)28(25(24)34-15-14-33-3)10-12-30(13-11-28)27(32)19-8-9-22-23(16-19)36-17-35-22/h4-9,16,18,24-25H,10-15,17H2,1-3H3,(H,29,31)/t24-,25+/m0/s1
• InChIKey: PWOPKEPDEACCCY-LOSJGSFVSA-N
• XLogP: 3.45
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?

The IUPAC name of N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide (CID 133126931) is N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?

The canonical SMILES for N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide is COCCO[C@@H]1[C@@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1ccc3c(c1)OCO3)CC2.

What is the InChIKey of N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?

The InChIKey is PWOPKEPDEACCCY-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-18(2)26(31)29-24-20-6-4-5-7-21(20)28(25(24)34-15-14-33-3)10-12-30(13-11-28)27(32)19-8-9-22-23(16-19)36-17-35-22/h4-9,16,18,24-25H,10-15,17H2,1-3H3,(H,29,31)/t24-,25+/m0/s1.

What are the key properties of N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?

N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide has a molecular weight of 494.59 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide is sourced from PubChem (CID 133126931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).