(5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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

C40H47N3O5 — CID 23982324

About (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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 23982324) has the molecular formula C40H47N3O5 and a molecular weight of 649.83 g/mol. Its IUPAC name is (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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: 23982324
• Molecular Formula: C40H47N3O5
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.35
• IUPAC Name: (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@]3(C)OC12CC3C)c1ccc2ccccc2c1
• InChI: InChI=1S/C40H47N3O5/c1-5-22-41(31-18-10-9-11-19-31)36(45)33-34-37(46)43(24-14-7-8-15-25-44)35(40(34)27-28(3)39(33,4)48-40)38(47)42(23-6-2)32-21-20-29-16-12-13-17-30(29)26-32/h5-6,9-13,16-21,26,28,33-35,44H,1-2,7-8,14-15,22-25,27H2,3-4H3/t28?,33-,34-,35?,39+,40?/m0/s1
• InChIKey: YAGKXRPQVDBGIC-JPVBTJBXSA-N
• XLogP: 6.14
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	6.14
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,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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 23982324) is (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@]3(C)OC12CC3C)c1ccc2ccccc2c1.

What is the InChIKey of (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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 YAGKXRPQVDBGIC-JPVBTJBXSA-N. The full InChI is InChI=1S/C40H47N3O5/c1-5-22-41(31-18-10-9-11-19-31)36(45)33-34-37(46)43(24-14-7-8-15-25-44)35(40(34)27-28(3)39(33,4)48-40)38(47)42(23-6-2)32-21-20-29-16-12-13-17-30(29)26-32/h5-6,9-13,16-21,26,28,33-35,44H,1-2,7-8,14-15,22-25,27H2,3-4H3/t28?,33-,34-,35?,39+,40?/m0/s1.

What are the key properties of (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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 649.83 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-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 23982324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).