N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide

C30H40N2O5 — CID 149333264

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide (PubChem CID 149333264) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide
• PubChem CID: 149333264
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide
• SMILES: CCc1ccc(C(=O)CCCCCC(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C30H40N2O5/c1-2-22-10-12-23(13-11-22)26(33)8-4-3-5-9-29(34)31-25(21-32-16-6-7-17-32)30(35)24-14-15-27-28(20-24)37-19-18-36-27/h10-15,20,25,30,35H,2-9,16-19,21H2,1H3,(H,31,34)/t25-,30-/m1/s1
• InChIKey: YCSUFTNTQNNCCE-FYBSXPHGSA-N
• XLogP: 4.47
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
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-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide?

The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide (CID 149333264) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide.

What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide?

The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide is CCc1ccc(C(=O)CCCCCC(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide?

The InChIKey is YCSUFTNTQNNCCE-FYBSXPHGSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-2-22-10-12-23(13-11-22)26(33)8-4-3-5-9-29(34)31-25(21-32-16-6-7-17-32)30(35)24-14-15-27-28(20-24)37-19-18-36-27/h10-15,20,25,30,35H,2-9,16-19,21H2,1H3,(H,31,34)/t25-,30-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide has a molecular weight of 508.66 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide is sourced from PubChem (CID 149333264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).