(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H34ClN3O5 — CID 23924761

About (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924761) has the molecular formula C29H34ClN3O5 and a molecular weight of 540.06 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23924761
• Molecular Formula: C29H34ClN3O5
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.22
• IUPAC Name: (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@]12CCC3(O1)C(C(=O)Nc1ccc(Cl)cc1)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
• InChI: InChI=1S/C29H34ClN3O5/c1-2-28-15-16-29(38-28)23(22(28)25(35)31-20-9-5-3-6-10-20)27(37)33(17-7-4-8-18-34)24(29)26(36)32-21-13-11-19(30)12-14-21/h3,5-6,9-14,22-24,34H,2,4,7-8,15-18H2,1H3,(H,31,35)(H,32,36)/t22-,23-,24?,28+,29?/m0/s1
• InChIKey: VANWZQCSGWNHLK-PFINFNDISA-N
• XLogP: 4.23
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	4.23
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,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924761) is (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-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,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@]12CCC3(O1)C(C(=O)Nc1ccc(Cl)cc1)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1.

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

The InChIKey is VANWZQCSGWNHLK-PFINFNDISA-N. The full InChI is InChI=1S/C29H34ClN3O5/c1-2-28-15-16-29(38-28)23(22(28)25(35)31-20-9-5-3-6-10-20)27(37)33(17-7-4-8-18-34)24(29)26(36)32-21-13-11-19(30)12-14-21/h3,5-6,9-14,22-24,34H,2,4,7-8,15-18H2,1H3,(H,31,35)(H,32,36)/t22-,23-,24?,28+,29?/m0/s1.

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

(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 540.06 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).