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

C31H41BrClN3O5 — CID 23813323

About (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813323) has the molecular formula C31H41BrClN3O5 and a molecular weight of 651.04 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23813323
• Molecular Formula: C31H41BrClN3O5
• Molecular Weight: 651.04 g/mol
• Exact Mass: 649.19
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C31H41BrClN3O5/c1-4-15-34(16-5-2)28(38)24-25-29(39)36(18-11-7-8-12-19-37)27(31(25)20-21(32)26(24)41-31)30(40)35(17-6-3)23-14-10-9-13-22(23)33/h4,6,9-10,13-14,21,24-27,37H,1,3,5,7-8,11-12,15-20H2,2H3/t21?,24-,25+,26-,27?,31?/m1/s1
• InChIKey: ZMXUGGXFYCWPKM-MBMPFUGBSA-N
• XLogP: 4.58
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.04
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813323) is (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCCCCO)C(=O)[C@H]13.

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

The InChIKey is ZMXUGGXFYCWPKM-MBMPFUGBSA-N. The full InChI is InChI=1S/C31H41BrClN3O5/c1-4-15-34(16-5-2)28(38)24-25-29(39)36(18-11-7-8-12-19-37)27(31(25)20-21(32)26(24)41-31)30(40)35(17-6-3)23-14-10-9-13-22(23)33/h4,6,9-10,13-14,21,24-27,37H,1,3,5,7-8,11-12,15-20H2,2H3/t21?,24-,25+,26-,27?,31?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 651.04 g/mol, XLogP of 4.58, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23813323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).