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

C27H36BrN3O5 — CID 23841978

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

(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841978) has the molecular formula C27H36BrN3O5 and a molecular weight of 562.51 g/mol. Its IUPAC name is (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841978
• Molecular Formula: C27H36BrN3O5
• Molecular Weight: 562.51 g/mol
• Exact Mass: 561.18
• IUPAC Name: (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(NC1CCCCC1)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C27H36BrN3O5/c28-19-15-27-21(20(22(19)36-27)24(33)29-16-17-9-3-1-4-10-17)26(35)31(13-7-8-14-32)23(27)25(34)30-18-11-5-2-6-12-18/h1,3-4,9-10,18-23,32H,2,5-8,11-16H2,(H,29,33)(H,30,34)/t19?,20-,21+,22-,23?,27?/m1/s1
• InChIKey: MOWRVPMNRKNJLE-HSUZDRLVSA-N
• XLogP: 2.27
• 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	562.51
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841978) is (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NC1CCCCC1)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3OC12CC3Br.

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

The InChIKey is MOWRVPMNRKNJLE-HSUZDRLVSA-N. The full InChI is InChI=1S/C27H36BrN3O5/c28-19-15-27-21(20(22(19)36-27)24(33)29-16-17-9-3-1-4-10-17)26(35)31(13-7-8-14-32)23(27)25(34)30-18-11-5-2-6-12-18/h1,3-4,9-10,18-23,32H,2,5-8,11-16H2,(H,29,33)(H,30,34)/t19?,20-,21+,22-,23?,27?/m1/s1.

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

(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 562.51 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).