(3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

C32H33N3O6 — CID 125154903

About (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

(3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide (PubChem CID 125154903) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
• PubChem CID: 125154903
• Molecular Formula: C32H33N3O6
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.24
• IUPAC Name: (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
• SMILES: O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2COc4ccccc4O2)C3=O)C1)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C32H33N3O6/c36-17-16-34(18-22-8-2-1-3-9-22)30(37)23-10-7-15-33(19-23)26-12-6-11-25-29(26)32(39)35(31(25)38)20-24-21-40-27-13-4-5-14-28(27)41-24/h1-6,8-9,11-14,23-24,36H,7,10,15-21H2/t23-,24-/m0/s1
• InChIKey: AXWCVEQLXKJLRY-ZEQRLZLVSA-N
• XLogP: 3.36
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide (CID 125154903) is (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide is O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2COc4ccccc4O2)C3=O)C1)N(CCO)Cc1ccccc1.

What is the InChIKey of (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

The InChIKey is AXWCVEQLXKJLRY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H33N3O6/c36-17-16-34(18-22-8-2-1-3-9-22)30(37)23-10-7-15-33(19-23)26-12-6-11-25-29(26)32(39)35(31(25)38)20-24-21-40-27-13-4-5-14-28(27)41-24/h1-6,8-9,11-14,23-24,36H,7,10,15-21H2/t23-,24-/m0/s1.

What are the key properties of (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

(3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 125154903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).