(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H30ClN3O5 — CID 23926249

About (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926249) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23926249
• Molecular Formula: C27H30ClN3O5
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.19
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC1CC23O[C@]1(C)[C@@H](C(=O)NCc1ccccc1)[C@H]2C(=O)N(CCO)C3C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C27H30ClN3O5/c1-16-14-27-21(20(26(16,2)36-27)23(33)29-15-17-8-4-3-5-9-17)25(35)31(12-13-32)22(27)24(34)30-19-11-7-6-10-18(19)28/h3-11,16,20-22,32H,12-15H2,1-2H3,(H,29,33)(H,30,34)/t16?,20-,21+,22?,26+,27?/m1/s1
• InChIKey: DGWLUQGJHXJJRK-ZWZMNZRDSA-N
• XLogP: 2.60
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926249) is (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC1CC23O[C@]1(C)[C@@H](C(=O)NCc1ccccc1)[C@H]2C(=O)N(CCO)C3C(=O)Nc1ccccc1Cl.

What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is DGWLUQGJHXJJRK-ZWZMNZRDSA-N. The full InChI is InChI=1S/C27H30ClN3O5/c1-16-14-27-21(20(26(16,2)36-27)23(33)29-15-17-8-4-3-5-9-17)25(35)31(12-13-32)22(27)24(34)30-19-11-7-6-10-18(19)28/h3-11,16,20-22,32H,12-15H2,1-2H3,(H,29,33)(H,30,34)/t16?,20-,21+,22?,26+,27?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 512.01 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23926249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).