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

C33H46BrN3O5 — CID 23755285

About (5R,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-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-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23755285) has the molecular formula C33H46BrN3O5 and a molecular weight of 644.65 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-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-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23755285
• Molecular Formula: C33H46BrN3O5
• Molecular Weight: 644.65 g/mol
• Exact Mass: 643.26
• IUPAC Name: (5R,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3OC12CC3Br
• InChI: InChI=1S/C33H46BrN3O5/c1-4-7-13-20-35(18-5-2)32(41)29-33-23-25(34)28(42-33)26(27(33)31(40)37(29)21-14-8-9-15-22-38)30(39)36(19-6-3)24-16-11-10-12-17-24/h5-6,10-12,16-17,25-29,38H,2-4,7-9,13-15,18-23H2,1H3/t25?,26-,27-,28-,29?,33?/m0/s1
• InChIKey: ZXFDPOSVXAKHPO-UVJAKWAOSA-N
• XLogP: 4.71
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	4.71
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,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-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-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23755285) is (5R,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-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-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-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-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3OC12CC3Br.

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

The InChIKey is ZXFDPOSVXAKHPO-UVJAKWAOSA-N. The full InChI is InChI=1S/C33H46BrN3O5/c1-4-7-13-20-35(18-5-2)32(41)29-33-23-25(34)28(42-33)26(27(33)31(40)37(29)21-14-8-9-15-22-38)30(39)36(19-6-3)24-16-11-10-12-17-24/h5-6,10-12,16-17,25-29,38H,2-4,7-9,13-15,18-23H2,1H3/t25?,26-,27-,28-,29?,33?/m0/s1.

What are the key properties of (5R,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-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-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-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 644.65 g/mol, XLogP of 4.71, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-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 23755285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).