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

C31H33N3O5 — CID 99753149

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

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99753149) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-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: (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99753149
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-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]1C(=O)N(C1CC1)[C@H]3C(=O)NC1CCCCC1
• InChI: InChI=1S/C31H33N3O5/c35-28(32-20-11-15-23(16-12-20)38-22-9-5-2-6-10-22)25-24-17-18-31(39-24)26(25)30(37)34(21-13-14-21)27(31)29(36)33-19-7-3-1-4-8-19/h2,5-6,9-12,15-19,21,24-27H,1,3-4,7-8,13-14H2,(H,32,35)(H,33,36)/t24-,25-,26-,27-,31-/m0/s1
• InChIKey: DLOYSFYNXLXJHE-IEOQJQNDSA-N
• XLogP: 4.18
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.18
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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99753149) is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-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]1C(=O)N(C1CC1)[C@H]3C(=O)NC1CCCCC1.

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

The InChIKey is DLOYSFYNXLXJHE-IEOQJQNDSA-N. The full InChI is InChI=1S/C31H33N3O5/c35-28(32-20-11-15-23(16-12-20)38-22-9-5-2-6-10-22)25-24-17-18-31(39-24)26(25)30(37)34(21-13-14-21)27(31)29(36)33-19-7-3-1-4-8-19/h2,5-6,9-12,15-19,21,24-27H,1,3-4,7-8,13-14H2,(H,32,35)(H,33,36)/t24-,25-,26-,27-,31-/m0/s1.

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

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-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 527.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-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 99753149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).