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

C37H47N3O6 — CID 23896380

About (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 23896380) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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: 23896380
• Molecular Formula: C37H47N3O6
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.35
• IUPAC Name: (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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]2CCC3(O2)C(C(=O)N(CC=C)c2cc(C)ccc2C)N(CCCCCO)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C37H47N3O6/c1-6-20-38(27-14-16-28(17-15-27)45-8-3)34(42)31-30-18-19-37(46-30)32(31)35(43)40(22-10-9-11-23-41)33(37)36(44)39(21-7-2)29-24-25(4)12-13-26(29)5/h6-7,12-17,24,30-33,41H,1-2,8-11,18-23H2,3-5H3/t30-,31+,32-,33?,37?/m0/s1
• InChIKey: BFNFHCUMYWQLMZ-XDMDOYLRSA-N
• XLogP: 4.98
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896380) is (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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]2CCC3(O2)C(C(=O)N(CC=C)c2cc(C)ccc2C)N(CCCCCO)C(=O)[C@H]13)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 BFNFHCUMYWQLMZ-XDMDOYLRSA-N. The full InChI is InChI=1S/C37H47N3O6/c1-6-20-38(27-14-16-28(17-15-27)45-8-3)34(42)31-30-18-19-37(46-30)32(31)35(43)40(22-10-9-11-23-41)33(37)36(44)39(21-7-2)29-24-25(4)12-13-26(29)5/h6-7,12-17,24,30-33,41H,1-2,8-11,18-23H2,3-5H3/t30-,31+,32-,33?,37?/m0/s1.

What are the key properties of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 629.80 g/mol, XLogP of 4.98, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 23896380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).