(5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C41H47N3O6 — CID 23840544

About (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840544) has the molecular formula C41H47N3O6 and a molecular weight of 677.84 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840544
• Molecular Formula: C41H47N3O6
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.35
• IUPAC Name: (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@]3(C)CCC12O3
• InChI: InChI=1S/C41H47N3O6/c1-5-24-42(27-30-16-12-9-13-17-30)39(48)36-41-23-22-40(4,50-41)34(37(46)43(25-6-2)31-18-20-33(21-19-31)49-7-3)35(41)38(47)44(36)32(28-45)26-29-14-10-8-11-15-29/h5-6,8-21,32,34-36,45H,1-2,7,22-28H2,3-4H3/t32-,34+,35+,36?,40-,41?/m1/s1
• InChIKey: DXMIPMJXKYOECD-YBZWFTQXSA-N
• XLogP: 5.19
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840544) is (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@]3(C)CCC12O3.

What is the InChIKey of (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is DXMIPMJXKYOECD-YBZWFTQXSA-N. The full InChI is InChI=1S/C41H47N3O6/c1-5-24-42(27-30-16-12-9-13-17-30)39(48)36-41-23-22-40(4,50-41)34(37(46)43(25-6-2)31-18-20-33(21-19-31)49-7-3)35(41)38(47)44(36)32(28-45)26-29-14-10-8-11-15-29/h5-6,8-21,32,34-36,45H,1-2,7,22-28H2,3-4H3/t32-,34+,35+,36?,40-,41?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 677.84 g/mol, XLogP of 5.19, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).