1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

C28H34N2O8 — CID 59099959

About 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 59099959) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
• PubChem CID: 59099959
• Molecular Formula: C28H34N2O8
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
• SMILES: COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(C[C@H](CO)OCc2ccccc2)C3)cc(OC)c1OC
• InChI: InChI=1S/C28H34N2O8/c1-35-23-12-19(13-24(36-2)26(23)37-3)25(32)28(34)30-20-10-7-11-22(30)27(33)29(14-20)15-21(16-31)38-17-18-8-5-4-6-9-18/h4-6,8-9,12-13,20-22,31H,7,10-11,14-17H2,1-3H3/t20?,21-,22?/m1/s1
• InChIKey: DRHSFFWHNBUAID-ATKRNPRHSA-N
• XLogP: 2.06
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?

The IUPAC name of 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 59099959) is 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

What is the SMILES notation for 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?

The canonical SMILES for 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(C[C@H](CO)OCc2ccccc2)C3)cc(OC)c1OC.

What is the InChIKey of 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?

The InChIKey is DRHSFFWHNBUAID-ATKRNPRHSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-35-23-12-19(13-24(36-2)26(23)37-3)25(32)28(34)30-20-10-7-11-22(30)27(33)29(14-20)15-21(16-31)38-17-18-8-5-4-6-9-18/h4-6,8-9,12-13,20-22,31H,7,10-11,14-17H2,1-3H3/t20?,21-,22?/m1/s1.

What are the key properties of 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?

1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 526.59 g/mol, XLogP of 2.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 59099959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).