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

C29H35N3O5 — CID 23952254

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

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23952254) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23952254
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1cccc(C)c1NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12O3
• InChI: InChI=1S/C29H35N3O5/c1-18-10-9-11-19(2)23(18)31-26(35)24-29-15-14-28(3,37-29)21(25(34)30-20-12-5-4-6-13-20)22(29)27(36)32(24)16-7-8-17-33/h4-6,9-13,21-22,24,33H,7-8,14-17H2,1-3H3,(H,30,34)(H,31,35)/t21-,22+,24?,28+,29?/m1/s1
• InChIKey: ZLMDBEVBQDYALC-HUMMQCNRSA-N
• XLogP: 3.42
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952254) is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(C)c1NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12O3.

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

The InChIKey is ZLMDBEVBQDYALC-HUMMQCNRSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-18-10-9-11-19(2)23(18)31-26(35)24-29-15-14-28(3,37-29)21(25(34)30-20-12-5-4-6-13-20)22(29)27(36)32(24)16-7-8-17-33/h4-6,9-13,21-22,24,33H,7-8,14-17H2,1-3H3,(H,30,34)(H,31,35)/t21-,22+,24?,28+,29?/m1/s1.

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

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 505.62 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23952254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).