N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

C28H36N2O7 — CID 118402981

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (PubChem CID 118402981) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
• PubChem CID: 118402981
• Molecular Formula: C28H36N2O7
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
• SMILES: COc1ccc(C(=O)CCCCC(=O)N[C@H](CN2CCC(O)C2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C28H36N2O7/c1-35-22-9-6-19(7-10-22)24(32)4-2-3-5-27(33)29-23(18-30-13-12-21(31)17-30)28(34)20-8-11-25-26(16-20)37-15-14-36-25/h6-11,16,21,23,28,31,34H,2-5,12-15,17-18H2,1H3,(H,29,33)/t21?,23-,28-/m1/s1
• InChIKey: ILEOMKQXLBUFJX-FYNBBIHMSA-N
• XLogP: 2.49
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
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-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (CID 118402981) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.

What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is COc1ccc(C(=O)CCCCC(=O)N[C@H](CN2CCC(O)C2)[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-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

The InChIKey is ILEOMKQXLBUFJX-FYNBBIHMSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-35-22-9-6-19(7-10-22)24(32)4-2-3-5-27(33)29-23(18-30-13-12-21(31)17-30)28(34)20-8-11-25-26(16-20)37-15-14-36-25/h6-11,16,21,23,28,31,34H,2-5,12-15,17-18H2,1H3,(H,29,33)/t21?,23-,28-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide has a molecular weight of 512.60 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is sourced from PubChem (CID 118402981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).