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

C36H44BrN3O7 — CID 23954269

About (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-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-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23954269) has the molecular formula C36H44BrN3O7 and a molecular weight of 710.67 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-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-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23954269
• Molecular Formula: C36H44BrN3O7
• Molecular Weight: 710.67 g/mol
• Exact Mass: 709.24
• IUPAC Name: (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@H]3OC12CC3Br)c1ccc(OC)cc1
• InChI: InChI=1S/C36H44BrN3O7/c1-5-19-38(24-13-17-27(18-14-24)46-7-3)33(42)29-30-34(43)40(21-9-8-10-22-41)32(36(30)23-28(37)31(29)47-36)35(44)39(20-6-2)25-11-15-26(45-4)16-12-25/h5-6,11-18,28-32,41H,1-2,7-10,19-23H2,3-4H3/t28?,29-,30-,31-,32?,36?/m0/s1
• InChIKey: LXIMCMNDBLUNHN-PNOGLFTDSA-N
• XLogP: 4.74
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', '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-2-N,6-N-bis(prop-2-enyl)-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-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23954269) is (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-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-2-N,6-N-bis(prop-2-enyl)-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-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@H]3OC12CC3Br)c1ccc(OC)cc1.

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

The InChIKey is LXIMCMNDBLUNHN-PNOGLFTDSA-N. The full InChI is InChI=1S/C36H44BrN3O7/c1-5-19-38(24-13-17-27(18-14-24)46-7-3)33(42)29-30-34(43)40(21-9-8-10-22-41)32(36(30)23-28(37)31(29)47-36)35(44)39(20-6-2)25-11-15-26(45-4)16-12-25/h5-6,11-18,28-32,41H,1-2,7-10,19-23H2,3-4H3/t28?,29-,30-,31-,32?,36?/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-2-N,6-N-bis(prop-2-enyl)-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-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 710.67 g/mol, XLogP of 4.74, 16 rotatable bonds, 1 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-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23954269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).