(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C39H48N4O6 — CID 23981995

About (5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981995) has the molecular formula C39H48N4O6 and a molecular weight of 668.84 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23981995
• Molecular Formula: C39H48N4O6
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.36
• IUPAC Name: (5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N([C@@H](CO)Cc4ccccc4)C(C(=O)Nc4ccc(N(CC)CC)cc4)C34CC(C)[C@]2(C)O4)cc1
• InChI: InChI=1S/C39H48N4O6/c1-6-42(7-2)29-18-14-27(15-19-29)41-36(46)34-39-23-25(4)38(5,49-39)32(35(45)40-28-16-20-31(21-17-28)48-8-3)33(39)37(47)43(34)30(24-44)22-26-12-10-9-11-13-26/h9-21,25,30,32-34,44H,6-8,22-24H2,1-5H3,(H,40,45)(H,41,46)/t25?,30-,32-,33+,34?,38+,39?/m1/s1
• InChIKey: HXLYDEQPPKNZRC-MRJGTTBNSA-N
• XLogP: 5.12
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981995) is (5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N([C@@H](CO)Cc4ccccc4)C(C(=O)Nc4ccc(N(CC)CC)cc4)C34CC(C)[C@]2(C)O4)cc1.

What is the InChIKey of (5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is HXLYDEQPPKNZRC-MRJGTTBNSA-N. The full InChI is InChI=1S/C39H48N4O6/c1-6-42(7-2)29-18-14-27(15-19-29)41-36(46)34-39-23-25(4)38(5,49-39)32(35(45)40-28-16-20-31(21-17-28)48-8-3)33(39)37(47)43(34)30(24-44)22-26-12-10-9-11-13-26/h9-21,25,30,32-34,44H,6-8,22-24H2,1-5H3,(H,40,45)(H,41,46)/t25?,30-,32-,33+,34?,38+,39?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 668.84 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).