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

C33H38ClN3O4 — CID 98181505

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

(1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98181505) has the molecular formula C33H38ClN3O4 and a molecular weight of 576.14 g/mol. Its IUPAC name is (1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98181505
• Molecular Formula: C33H38ClN3O4
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.26
• IUPAC Name: (1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCc2ccccc2Cl)[C@@H]4C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C33H38ClN3O4/c1-20(2)21-12-14-24(15-13-21)35-30(38)27-26-16-18-33(41-26)28(27)32(40)37(19-17-22-8-6-7-11-25(22)34)29(33)31(39)36-23-9-4-3-5-10-23/h6-8,11-16,18,20,23,26-29H,3-5,9-10,17,19H2,1-2H3,(H,35,38)(H,36,39)/t26-,27-,28-,29-,33-/m1/s1
• InChIKey: WBAKYNPQHBDINY-RCXZSUCBSA-N
• XLogP: 5.24
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.14
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98181505) is (1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCc2ccccc2Cl)[C@@H]4C(=O)NC2CCCCC2)cc1.

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

The InChIKey is WBAKYNPQHBDINY-RCXZSUCBSA-N. The full InChI is InChI=1S/C33H38ClN3O4/c1-20(2)21-12-14-24(15-13-21)35-30(38)27-26-16-18-33(41-26)28(27)32(40)37(19-17-22-8-6-7-11-25(22)34)29(33)31(39)36-23-9-4-3-5-10-23/h6-8,11-16,18,20,23,26-29H,3-5,9-10,17,19H2,1-2H3,(H,35,38)(H,36,39)/t26-,27-,28-,29-,33-/m1/s1.

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

(1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 576.14 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6S,7R)-3-[2-(2-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98181505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).