(5R,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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

C33H38ClN3O5 — CID 23868545

About (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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 23868545) has the molecular formula C33H38ClN3O5 and a molecular weight of 592.14 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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: 23868545
• Molecular Formula: C33H38ClN3O5
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.25
• IUPAC Name: (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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(CCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@]3(C)CCC12O3)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H38ClN3O5/c1-4-19-35(24-11-7-6-8-12-24)29(39)26-27-30(40)37(21-9-10-22-38)28(33(27)18-17-32(26,3)42-33)31(41)36(20-5-2)25-15-13-23(34)14-16-25/h4-8,11-16,26-28,38H,1-2,9-10,17-22H2,3H3/t26-,27+,28?,32+,33?/m1/s1
• InChIKey: WCLGMMZFSMYJKY-SUBYTZRVSA-N
• XLogP: 4.62
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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 23868545) is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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(CCCCO)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,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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 WCLGMMZFSMYJKY-SUBYTZRVSA-N. The full InChI is InChI=1S/C33H38ClN3O5/c1-4-19-35(24-11-7-6-8-12-24)29(39)26-27-30(40)37(21-9-10-22-38)28(33(27)18-17-32(26,3)42-33)31(41)36(20-5-2)25-15-13-23(34)14-16-25/h4-8,11-16,26-28,38H,1-2,9-10,17-22H2,3H3/t26-,27+,28?,32+,33?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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 592.14 g/mol, XLogP of 4.62, 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-(4-hydroxybutyl)-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 23868545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).