N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine

C31H44N2O7 — CID 161174970

About N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine

N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine (PubChem CID 161174970) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine.

Molecular Properties

• Compound Name: N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine
• PubChem CID: 161174970
• Molecular Formula: C31H44N2O7
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.31
• IUPAC Name: N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine
• SMILES: CCN1CC[C@H](OC)C1.COc1ccc(C(=O)CCCCCC(=O)NC[C@H](O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C24H29NO6.C7H15NO/c1-29-19-10-7-17(8-11-19)20(26)5-3-2-4-6-24(28)25-16-21(27)18-9-12-22-23(15-18)31-14-13-30-22;1-3-8-5-4-7(6-8)9-2/h7-12,15,21,27H,2-6,13-14,16H2,1H3,(H,25,28);7H,3-6H2,1-2H3/t21-;7-/m00/s1
• InChIKey: URRJDDZKDKPERL-CAJDHMJQSA-N
• XLogP: 4.18
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine?

The IUPAC name of N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine (CID 161174970) is N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine.

What is the SMILES notation for N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine?

The canonical SMILES for N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine is CCN1CC[C@H](OC)C1.COc1ccc(C(=O)CCCCCC(=O)NC[C@H](O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine?

The InChIKey is URRJDDZKDKPERL-CAJDHMJQSA-N. The full InChI is InChI=1S/C24H29NO6.C7H15NO/c1-29-19-10-7-17(8-11-19)20(26)5-3-2-4-6-24(28)25-16-21(27)18-9-12-22-23(15-18)31-14-13-30-22;1-3-8-5-4-7(6-8)9-2/h7-12,15,21,27H,2-6,13-14,16H2,1H3,(H,25,28);7H,3-6H2,1-2H3/t21-;7-/m00/s1.

What are the key properties of N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine?

N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine has a molecular weight of 556.70 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-(4-methoxyphenyl)-7-oxoheptanamide;(3S)-1-ethyl-3-methoxypyrrolidine is sourced from PubChem (CID 161174970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).