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

C31H32BrN3O5 — CID 23898405

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

(5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898405) has the molecular formula C31H32BrN3O5 and a molecular weight of 606.52 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23898405
• Molecular Formula: C31H32BrN3O5
• Molecular Weight: 606.52 g/mol
• Exact Mass: 605.15
• IUPAC Name: (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(Nc1ccc2ccccc2c1)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3OC12CC3Br
• InChI: InChI=1S/C31H32BrN3O5/c32-23-18-31-25(24(26(23)40-31)28(37)33-21-11-3-1-4-12-21)30(39)35(15-7-2-8-16-36)27(31)29(38)34-22-14-13-19-9-5-6-10-20(19)17-22/h1,3-6,9-14,17,23-27,36H,2,7-8,15-16,18H2,(H,33,37)(H,34,38)/t23?,24-,25-,26-,27?,31?/m0/s1
• InChIKey: RDTPREQTJYGAOG-QZLWTHPZSA-N
• XLogP: 4.33
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	4.33
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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898405) is (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(Nc1ccc2ccccc2c1)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3OC12CC3Br.

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

The InChIKey is RDTPREQTJYGAOG-QZLWTHPZSA-N. The full InChI is InChI=1S/C31H32BrN3O5/c32-23-18-31-25(24(26(23)40-31)28(37)33-21-11-3-1-4-12-21)30(39)35(15-7-2-8-16-36)27(31)29(38)34-22-14-13-19-9-5-6-10-20(19)17-22/h1,3-6,9-14,17,23-27,36H,2,7-8,15-16,18H2,(H,33,37)(H,34,38)/t23?,24-,25-,26-,27?,31?/m0/s1.

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

(5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 606.52 g/mol, XLogP of 4.33, 9 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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23898405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).