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

C35H41BrClN3O5 — CID 23926485

About (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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 23926485) has the molecular formula C35H41BrClN3O5 and a molecular weight of 699.09 g/mol. Its IUPAC name is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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: 23926485
• Molecular Formula: C35H41BrClN3O5
• Molecular Weight: 699.09 g/mol
• Exact Mass: 697.19
• IUPAC Name: (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C35H41BrClN3O5/c1-3-18-38(23-24-14-8-7-9-15-24)32(42)28-29-33(43)40(20-12-5-6-13-21-41)31(35(29)22-25(36)30(28)45-35)34(44)39(19-4-2)27-17-11-10-16-26(27)37/h3-4,7-11,14-17,25,28-31,41H,1-2,5-6,12-13,18-23H2/t25?,28-,29-,30-,31?,35?/m0/s1
• InChIKey: VSZWOBBAPGYWHT-KFJSVEOJSA-N
• XLogP: 5.37
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.09
LogP ≤ 5	5.37
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)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926485) is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC(Br)[C@@H]1O3.

What is the InChIKey of (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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 VSZWOBBAPGYWHT-KFJSVEOJSA-N. The full InChI is InChI=1S/C35H41BrClN3O5/c1-3-18-38(23-24-14-8-7-9-15-24)32(42)28-29-33(43)40(20-12-5-6-13-21-41)31(35(29)22-25(36)30(28)45-35)34(44)39(19-4-2)27-17-11-10-16-26(27)37/h3-4,7-11,14-17,25,28-31,41H,1-2,5-6,12-13,18-23H2/t25?,28-,29-,30-,31?,35?/m0/s1.

What are the key properties of (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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 699.09 g/mol, XLogP of 5.37, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-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 23926485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).