(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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

C31H34ClN3O5 — CID 23896536

About (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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 23896536) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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: 23896536
• Molecular Formula: C31H34ClN3O5
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.22
• IUPAC Name: (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)CCC12O3)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H34ClN3O5/c1-4-17-33(22-9-7-6-8-10-22)27(37)24-25-28(38)35(19-20-36)26(31(25)16-15-30(24,3)40-31)29(39)34(18-5-2)23-13-11-21(32)12-14-23/h4-14,24-26,36H,1-2,15-20H2,3H3/t24-,25-,26?,30+,31?/m0/s1
• InChIKey: QOQWFDZTTQTFQT-QXNGRZIVSA-N
• XLogP: 3.84
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	3.84
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,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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 23896536) is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)CCC12O3)c1ccc(Cl)cc1.

What is the InChIKey of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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 QOQWFDZTTQTFQT-QXNGRZIVSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-4-17-33(22-9-7-6-8-10-22)27(37)24-25-28(38)35(19-20-36)26(31(25)16-15-30(24,3)40-31)29(39)34(18-5-2)23-13-11-21(32)12-14-23/h4-14,24-26,36H,1-2,15-20H2,3H3/t24-,25-,26?,30+,31?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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 564.08 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-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 23896536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).