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

C30H36BrN3O7 — CID 23898399

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

(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898399) has the molecular formula C30H36BrN3O7 and a molecular weight of 630.54 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23898399
• Molecular Formula: C30H36BrN3O7
• Molecular Weight: 630.54 g/mol
• Exact Mass: 629.17
• IUPAC Name: (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCCO)C(C(=O)Nc4ccc(OC)cc4)C34CC(Br)[C@@H]2O4)cc1
• InChI: InChI=1S/C30H36BrN3O7/c1-3-40-21-13-9-18(10-14-21)32-27(36)23-24-29(38)34(15-5-4-6-16-35)26(30(24)17-22(31)25(23)41-30)28(37)33-19-7-11-20(39-2)12-8-19/h7-14,22-26,35H,3-6,15-17H2,1-2H3,(H,32,36)(H,33,37)/t22?,23-,24-,25-,26?,30?/m0/s1
• InChIKey: ZBMDSFQEIGKTJN-DVMXDDCXSA-N
• XLogP: 3.58
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.54
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898399) is (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCCO)C(C(=O)Nc4ccc(OC)cc4)C34CC(Br)[C@@H]2O4)cc1.

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

The InChIKey is ZBMDSFQEIGKTJN-DVMXDDCXSA-N. The full InChI is InChI=1S/C30H36BrN3O7/c1-3-40-21-13-9-18(10-14-21)32-27(36)23-24-29(38)34(15-5-4-6-16-35)26(30(24)17-22(31)25(23)41-30)28(37)33-19-7-11-20(39-2)12-8-19/h7-14,22-26,35H,3-6,15-17H2,1-2H3,(H,32,36)(H,33,37)/t22?,23-,24-,25-,26?,30?/m0/s1.

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

(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 630.54 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23898399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).