N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide

C32H44N2O6 — CID 58369343

About N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide

N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide (PubChem CID 58369343) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
• PubChem CID: 58369343
• Molecular Formula: C32H44N2O6
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.32
• IUPAC Name: N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
• SMILES: COc1ccc(C(=O)CCCCCC(=O)N[C@H](CN2C(C)CCC[C@H]2C)[C@@H](O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C32H44N2O6/c1-22-8-7-9-23(2)34(22)21-27(32(37)25-14-17-29-30(20-25)40-19-18-39-29)33-31(36)11-6-4-5-10-28(35)24-12-15-26(38-3)16-13-24/h12-17,20,22-23,27,32,37H,4-11,18-19,21H2,1-3H3,(H,33,36)/t22-,23?,27-,32+/m1/s1
• InChIKey: JEBIRQQCQDPPDX-CPIOBTSGSA-N
• XLogP: 5.08
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide (CID 58369343) is N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide.

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

The canonical SMILES for N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide is COc1ccc(C(=O)CCCCCC(=O)N[C@H](CN2C(C)CCC[C@H]2C)[C@@H](O)c2ccc3c(c2)OCCO3)cc1.

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

The InChIKey is JEBIRQQCQDPPDX-CPIOBTSGSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-22-8-7-9-23(2)34(22)21-27(32(37)25-14-17-29-30(20-25)40-19-18-39-29)33-31(36)11-6-4-5-10-28(35)24-12-15-26(38-3)16-13-24/h12-17,20,22-23,27,32,37H,4-11,18-19,21H2,1-3H3,(H,33,36)/t22-,23?,27-,32+/m1/s1.

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

N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide has a molecular weight of 552.71 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide is sourced from PubChem (CID 58369343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).