N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide

C29H37N3O5 — CID 59530829

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide (PubChem CID 59530829) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 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]-6-(3-oxo-1H-isoindol-2-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide
• PubChem CID: 59530829
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide
• SMILES: O=C(CCCCCN1Cc2ccccc2C1=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H37N3O5/c33-27(10-2-1-5-15-32-19-22-8-3-4-9-23(22)29(32)35)30-24(20-31-13-6-7-14-31)28(34)21-11-12-25-26(18-21)37-17-16-36-25/h3-4,8-9,11-12,18,24,28,34H,1-2,5-7,10,13-17,19-20H2,(H,30,33)/t24-,28-/m1/s1
• InChIKey: NXKUTQNXFDGQNV-UFHPHHKVSA-N
• XLogP: 3.29
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.29
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]-6-(3-oxo-1H-isoindol-2-yl)hexanamide?

The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide (CID 59530829) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide.

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]-6-(3-oxo-1H-isoindol-2-yl)hexanamide?

The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide is O=C(CCCCCN1Cc2ccccc2C1=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.

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]-6-(3-oxo-1H-isoindol-2-yl)hexanamide?

The InChIKey is NXKUTQNXFDGQNV-UFHPHHKVSA-N. The full InChI is InChI=1S/C29H37N3O5/c33-27(10-2-1-5-15-32-19-22-8-3-4-9-23(22)29(32)35)30-24(20-31-13-6-7-14-31)28(34)21-11-12-25-26(18-21)37-17-16-36-25/h3-4,8-9,11-12,18,24,28,34H,1-2,5-7,10,13-17,19-20H2,(H,30,33)/t24-,28-/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]-6-(3-oxo-1H-isoindol-2-yl)hexanamide?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide has a molecular weight of 507.63 g/mol, XLogP of 3.29, 11 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]-6-(3-oxo-1H-isoindol-2-yl)hexanamide is sourced from PubChem (CID 59530829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).