(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C39H51N3O6 — CID 23813698

About (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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 23813698) has the molecular formula C39H51N3O6 and a molecular weight of 657.85 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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: 23813698
• Molecular Formula: C39H51N3O6
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.38
• IUPAC Name: (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(C)[C@@]1(C)O3)c1ccc(OCC)cc1
• InChI: InChI=1S/C39H51N3O6/c1-10-20-40(28-16-18-29(19-17-28)47-12-3)35(44)31-32-36(45)42(30(23-43)24(4)5)34(39(32)22-27(8)38(31,9)48-39)37(46)41(21-11-2)33-25(6)14-13-15-26(33)7/h10-11,13-19,24,27,30-32,34,43H,1-2,12,20-23H2,3-9H3/t27?,30-,31-,32-,34?,38+,39?/m0/s1
• InChIKey: CXJLEOWSJLZGRT-JMRYOHSOSA-N
• XLogP: 5.47
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813698) is (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(C)[C@@]1(C)O3)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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 CXJLEOWSJLZGRT-JMRYOHSOSA-N. The full InChI is InChI=1S/C39H51N3O6/c1-10-20-40(28-16-18-29(19-17-28)47-12-3)35(44)31-32-36(45)42(30(23-43)24(4)5)34(39(32)22-27(8)38(31,9)48-39)37(46)41(21-11-2)33-25(6)14-13-15-26(33)7/h10-11,13-19,24,27,30-32,34,43H,1-2,12,20-23H2,3-9H3/t27?,30-,31-,32-,34?,38+,39?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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 657.85 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-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 23813698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).