(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C34H39N3O5 — CID 99753198

About (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99753198) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99753198
• Molecular Formula: C34H39N3O5
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.29
• IUPAC Name: (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)[C@@H]13
• InChI: InChI=1S/C34H39N3O5/c38-31(35-23-16-18-26(19-17-23)41-25-14-8-3-9-15-25)28-27-20-21-34(42-27)29(28)33(40)37(24-12-6-2-7-13-24)30(34)32(39)36-22-10-4-1-5-11-22/h3,8-9,14-22,24,27-30H,1-2,4-7,10-13H2,(H,35,38)(H,36,39)/t27-,28+,29-,30+,34-/m1/s1
• InChIKey: BPTFGODKOYLQPZ-ABOWWWRASA-N
• XLogP: 5.35
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
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 (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99753198) is (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(C2CCCCC2)C(=O)[C@@H]13.

What is the InChIKey of (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is BPTFGODKOYLQPZ-ABOWWWRASA-N. The full InChI is InChI=1S/C34H39N3O5/c38-31(35-23-16-18-26(19-17-23)41-25-14-8-3-9-15-25)28-27-20-21-34(42-27)29(28)33(40)37(24-12-6-2-7-13-24)30(34)32(39)36-22-10-4-1-5-11-22/h3,8-9,14-22,24,27-30H,1-2,4-7,10-13H2,(H,35,38)(H,36,39)/t27-,28+,29-,30+,34-/m1/s1.

What are the key properties of (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 569.70 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99753198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).