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

C36H41N3O5 — CID 99753123

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

(1R,2R,5S,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99753123) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-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,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99753123
• Molecular Formula: C36H41N3O5
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.30
• IUPAC Name: (1R,2R,5S,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-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(CCC2=CCCCC2)C(=O)[C@@H]13
• InChI: InChI=1S/C36H41N3O5/c40-33(37-26-16-18-28(19-17-26)43-27-14-8-3-9-15-27)30-29-20-22-36(44-29)31(30)35(42)39(23-21-24-10-4-1-5-11-24)32(36)34(41)38-25-12-6-2-7-13-25/h3,8-10,14-20,22,25,29-32H,1-2,4-7,11-13,21,23H2,(H,37,40)(H,38,41)/t29-,30-,31-,32+,36-/m1/s1
• InChIKey: MVGYVOIRKFKZDW-UWKUDSDFSA-N
• XLogP: 5.91
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.91
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,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-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,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99753123) is (1R,2R,5S,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-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,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-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,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-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(CCC2=CCCCC2)C(=O)[C@@H]13.

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

The InChIKey is MVGYVOIRKFKZDW-UWKUDSDFSA-N. The full InChI is InChI=1S/C36H41N3O5/c40-33(37-26-16-18-28(19-17-26)43-27-14-8-3-9-15-27)30-29-20-22-36(44-29)31(30)35(42)39(23-21-24-10-4-1-5-11-24)32(36)34(41)38-25-12-6-2-7-13-25/h3,8-10,14-20,22,25,29-32H,1-2,4-7,11-13,21,23H2,(H,37,40)(H,38,41)/t29-,30-,31-,32+,36-/m1/s1.

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

(1R,2R,5S,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-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 595.74 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6S,7R)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-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 99753123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).