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

C23H31N3O5 — CID 23924172

About (5R,6S,7S)-2-N-butyl-3-(2-hydroxyethyl)-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-butyl-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924172) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-butyl-3-(2-hydroxyethyl)-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-butyl-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23924172
• Molecular Formula: C23H31N3O5
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.23
• IUPAC Name: (5R,6S,7S)-2-N-butyl-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCNC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12O3
• InChI: InChI=1S/C23H31N3O5/c1-3-4-12-24-20(29)18-23-11-10-22(2,31-23)16(17(23)21(30)26(18)13-14-27)19(28)25-15-8-6-5-7-9-15/h5-9,16-18,27H,3-4,10-14H2,1-2H3,(H,24,29)(H,25,28)/t16-,17+,18?,22+,23?/m1/s1
• InChIKey: AVAWUZFKJRSKPX-KOWFWFKLSA-N
• XLogP: 1.30
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	1.30
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-butyl-3-(2-hydroxyethyl)-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-butyl-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924172) is (5R,6S,7S)-2-N-butyl-3-(2-hydroxyethyl)-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-butyl-3-(2-hydroxyethyl)-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-butyl-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12O3.

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

The InChIKey is AVAWUZFKJRSKPX-KOWFWFKLSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-3-4-12-24-20(29)18-23-11-10-22(2,31-23)16(17(23)21(30)26(18)13-14-27)19(28)25-15-8-6-5-7-9-15/h5-9,16-18,27H,3-4,10-14H2,1-2H3,(H,24,29)(H,25,28)/t16-,17+,18?,22+,23?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-butyl-3-(2-hydroxyethyl)-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-butyl-3-(2-hydroxyethyl)-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 429.52 g/mol, XLogP of 1.30, 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-butyl-3-(2-hydroxyethyl)-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 23924172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).