(5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H30BrN3O5 — CID 23784266

About (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784266) has the molecular formula C27H30BrN3O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23784266
• Molecular Formula: C27H30BrN3O5
• Molecular Weight: 556.46 g/mol
• Exact Mass: 555.14
• IUPAC Name: (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(NCc1ccccc1)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C27H30BrN3O5/c28-19-14-27-21(20(22(19)36-27)24(33)29-15-17-8-3-1-4-9-17)26(35)31(12-7-13-32)23(27)25(34)30-16-18-10-5-2-6-11-18/h1-6,8-11,19-23,32H,7,12-16H2,(H,29,33)(H,30,34)/t19?,20-,21+,22-,23?,27?/m1/s1
• InChIKey: WLIKEXFFZLNQKN-HSUZDRLVSA-N
• XLogP: 1.75
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784266) is (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NCc1ccccc1)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3OC12CC3Br.

What is the InChIKey of (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is WLIKEXFFZLNQKN-HSUZDRLVSA-N. The full InChI is InChI=1S/C27H30BrN3O5/c28-19-14-27-21(20(22(19)36-27)24(33)29-15-17-8-3-1-4-9-17)26(35)31(12-7-13-32)23(27)25(34)30-16-18-10-5-2-6-11-18/h1-6,8-11,19-23,32H,7,12-16H2,(H,29,33)(H,30,34)/t19?,20-,21+,22-,23?,27?/m1/s1.

What are the key properties of (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 556.46 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23784266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).