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

C39H42ClN3O5 — CID 23842068

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

(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23842068) has the molecular formula C39H42ClN3O5 and a molecular weight of 668.23 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-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,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23842068
• Molecular Formula: C39H42ClN3O5
• Molecular Weight: 668.23 g/mol
• Exact Mass: 667.28
• IUPAC Name: (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C)c1ccc(Cl)cc1
• InChI: InChI=1S/C39H42ClN3O5/c1-5-21-41(29-15-11-8-12-16-29)35(45)32-33-36(46)43(31(25-44)23-27-13-9-7-10-14-27)34(39(33)24-26(3)38(32,4)48-39)37(47)42(22-6-2)30-19-17-28(40)18-20-30/h5-20,26,31-34,44H,1-2,21-25H2,3-4H3/t26?,31-,32-,33+,34?,38+,39?/m1/s1
• InChIKey: VOSNAANVAYXMFM-JOQQTVOISA-N
• XLogP: 5.69
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.23
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-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,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23842068) is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-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,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-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,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C)c1ccc(Cl)cc1.

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

The InChIKey is VOSNAANVAYXMFM-JOQQTVOISA-N. The full InChI is InChI=1S/C39H42ClN3O5/c1-5-21-41(29-15-11-8-12-16-29)35(45)32-33-36(46)43(31(25-44)23-27-13-9-7-10-14-27)34(39(33)24-26(3)38(32,4)48-39)37(47)42(22-6-2)30-19-17-28(40)18-20-30/h5-20,26,31-34,44H,1-2,21-25H2,3-4H3/t26?,31-,32-,33+,34?,38+,39?/m1/s1.

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

(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-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 668.23 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-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 23842068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).