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

C35H42N4O5 — CID 99753251

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

(1R,2R,5S,6R,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99753251) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99753251
• Molecular Formula: C35H42N4O5
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.32
• IUPAC Name: (1R,2R,5S,6R,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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(CCN2CCCCC2)C(=O)[C@@H]13
• InChI: InChI=1S/C35H42N4O5/c40-32(36-25-14-16-27(17-15-25)43-26-12-6-2-7-13-26)29-28-18-19-35(44-28)30(29)34(42)39(23-22-38-20-8-3-9-21-38)31(35)33(41)37-24-10-4-1-5-11-24/h2,6-7,12-19,24,28-31H,1,3-5,8-11,20-23H2,(H,36,40)(H,37,41)/t28-,29+,30-,31+,35-/m1/s1
• InChIKey: NRSCUTURPXUFIB-UICYFZHZSA-N
• XLogP: 4.50
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99753251) is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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(CCN2CCCCC2)C(=O)[C@@H]13.

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

The InChIKey is NRSCUTURPXUFIB-UICYFZHZSA-N. The full InChI is InChI=1S/C35H42N4O5/c40-32(36-25-14-16-27(17-15-25)43-26-12-6-2-7-13-26)29-28-18-19-35(44-28)30(29)34(42)39(23-22-38-20-8-3-9-21-38)31(35)33(41)37-24-10-4-1-5-11-24/h2,6-7,12-19,24,28-31H,1,3-5,8-11,20-23H2,(H,36,40)(H,37,41)/t28-,29+,30-,31+,35-/m1/s1.

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

(1R,2R,5S,6R,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 598.74 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99753251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).