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

C26H34BrN3O5 — CID 23755291

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

(5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23755291) has the molecular formula C26H34BrN3O5 and a molecular weight of 548.48 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23755291
• Molecular Formula: C26H34BrN3O5
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.17
• IUPAC Name: (5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-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)Nc3ccccc3)[C@H]3OC12CC3Br
• InChI: InChI=1S/C26H34BrN3O5/c27-18-15-26-20(19(21(18)35-26)23(32)28-16-9-3-1-4-10-16)25(34)30(13-7-8-14-31)22(26)24(33)29-17-11-5-2-6-12-17/h1,3-4,9-10,17-22,31H,2,5-8,11-15H2,(H,28,32)(H,29,33)/t18?,19-,20-,21-,22?,26?/m0/s1
• InChIKey: ITYGZXZQDNYTDW-NRNGZIOXSA-N
• XLogP: 2.59
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	2.59
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,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23755291) is (5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-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)Nc3ccccc3)[C@H]3OC12CC3Br.

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

The InChIKey is ITYGZXZQDNYTDW-NRNGZIOXSA-N. The full InChI is InChI=1S/C26H34BrN3O5/c27-18-15-26-20(19(21(18)35-26)23(32)28-16-9-3-1-4-10-16)25(34)30(13-7-8-14-31)22(26)24(33)29-17-11-5-2-6-12-17/h1,3-4,9-10,17-22,31H,2,5-8,11-15H2,(H,28,32)(H,29,33)/t18?,19-,20-,21-,22?,26?/m0/s1.

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

(5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 548.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23755291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).