(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H35N3O7 — CID 23952239

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23952239) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23952239
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(O3)C(C(=O)Nc3ccc(OC)cc3)N(CCCCO)C(=O)[C@H]24)cc1
• InChI: InChI=1S/C29H35N3O7/c1-3-38-21-12-8-18(9-13-21)30-26(34)23-22-14-15-29(39-22)24(23)28(36)32(16-4-5-17-33)25(29)27(35)31-19-6-10-20(37-2)11-7-19/h6-13,22-25,33H,3-5,14-17H2,1-2H3,(H,30,34)(H,31,35)/t22-,23+,24-,25?,29?/m0/s1
• InChIKey: OBHOYPALKXTZGH-CRLPVRABSA-N
• XLogP: 2.82
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952239) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(O3)C(C(=O)Nc3ccc(OC)cc3)N(CCCCO)C(=O)[C@H]24)cc1.

What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is OBHOYPALKXTZGH-CRLPVRABSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-3-38-21-12-8-18(9-13-21)30-26(34)23-22-14-15-29(39-22)24(23)28(36)32(16-4-5-17-33)25(29)27(35)31-19-6-10-20(37-2)11-7-19/h6-13,22-25,33H,3-5,14-17H2,1-2H3,(H,30,34)(H,31,35)/t22-,23+,24-,25?,29?/m0/s1.

What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 537.61 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23952239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).