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

C32H37N3O5 — CID 100827248

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

(1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100827248) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 100827248
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: (1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C32H37N3O5/c1-31-18-19-32(40-31)26(25(31)28(36)33-22-9-5-3-6-10-22)30(38)35(20-17-21-13-15-24(39-2)16-14-21)27(32)29(37)34-23-11-7-4-8-12-23/h3,5-6,9-10,13-16,18-19,23,25-27H,4,7-8,11-12,17,20H2,1-2H3,(H,33,36)(H,34,37)/t25-,26-,27-,31+,32-/m0/s1
• InChIKey: VJLWTZFOBHJEEQ-VEGNAKSZSA-N
• XLogP: 3.87
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	3.87
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,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100827248) is (1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-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,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1.

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

The InChIKey is VJLWTZFOBHJEEQ-VEGNAKSZSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-31-18-19-32(40-31)26(25(31)28(36)33-22-9-5-3-6-10-22)30(38)35(20-17-21-13-15-24(39-2)16-14-21)27(32)29(37)34-23-11-7-4-8-12-23/h3,5-6,9-10,13-16,18-19,23,25-27H,4,7-8,11-12,17,20H2,1-2H3,(H,33,36)(H,34,37)/t25-,26-,27-,31+,32-/m0/s1.

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

(1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 543.66 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100827248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).