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

C31H39N3O5 — CID 23924412

About (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-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-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924412) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-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-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23924412
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1ccc(C)c(NC(=O)C2N(CCCCCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@]4(C)CCC23O4)c1
• InChI: InChI=1S/C31H39N3O5/c1-20-13-14-21(2)23(19-20)33-28(37)26-31-16-15-30(3,39-31)24(27(36)32-22-11-7-6-8-12-22)25(31)29(38)34(26)17-9-4-5-10-18-35/h6-8,11-14,19,24-26,35H,4-5,9-10,15-18H2,1-3H3,(H,32,36)(H,33,37)/t24-,25+,26?,30+,31?/m1/s1
• InChIKey: XGBGSLRXOUQDSL-KFJQEDMNSA-N
• XLogP: 4.20
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.20
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-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-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-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924412) is (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-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-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-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-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1ccc(C)c(NC(=O)C2N(CCCCCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@]4(C)CCC23O4)c1.

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

The InChIKey is XGBGSLRXOUQDSL-KFJQEDMNSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-20-13-14-21(2)23(19-20)33-28(37)26-31-16-15-30(3,39-31)24(27(36)32-22-11-7-6-8-12-22)25(31)29(38)34(26)17-9-4-5-10-18-35/h6-8,11-14,19,24-26,35H,4-5,9-10,15-18H2,1-3H3,(H,32,36)(H,33,37)/t24-,25+,26?,30+,31?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-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-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-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 533.67 g/mol, XLogP of 4.20, 10 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-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-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 23924412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).