(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H36ClN3O5 — CID 23868787

About (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23868787) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23868787
• Molecular Formula: C30H36ClN3O5
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.23
• IUPAC Name: (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
• InChI: InChI=1S/C30H36ClN3O5/c1-4-29-14-15-30(39-29)24(23(29)26(36)32-20-8-6-5-7-9-20)28(38)34(22(17-35)16-18(2)3)25(30)27(37)33-21-12-10-19(31)11-13-21/h5-13,18,22-25,35H,4,14-17H2,1-3H3,(H,32,36)(H,33,37)/t22-,23+,24+,25?,29-,30?/m1/s1
• InChIKey: PRVVEDXQVSXMMG-AVOGRCKQSA-N
• XLogP: 4.48
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23868787) is (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is PRVVEDXQVSXMMG-AVOGRCKQSA-N. The full InChI is InChI=1S/C30H36ClN3O5/c1-4-29-14-15-30(39-29)24(23(29)26(36)32-20-8-6-5-7-9-20)28(38)34(22(17-35)16-18(2)3)25(30)27(37)33-21-12-10-19(31)11-13-21/h5-13,18,22-25,35H,4,14-17H2,1-3H3,(H,32,36)(H,33,37)/t22-,23+,24+,25?,29-,30?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 554.09 g/mol, XLogP of 4.48, 9 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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23868787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).