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

C36H37N3O6 — CID 100616962

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

(1S,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100616962) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 100616962
• Molecular Formula: C36H37N3O6
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.27
• IUPAC Name: (1S,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C36H37N3O6/c1-43-28-14-8-9-23(21-28)22-39-32(34(41)38-24-10-4-2-5-11-24)36-20-19-29(45-36)30(31(36)35(39)42)33(40)37-25-15-17-27(18-16-25)44-26-12-6-3-7-13-26/h3,6-9,12-21,24,29-32H,2,4-5,10-11,22H2,1H3,(H,37,40)(H,38,41)/t29-,30-,31-,32-,36+/m1/s1
• InChIKey: YYJPTZNCIDCQBE-PAFPPNBASA-N
• XLogP: 5.23
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	5.23
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 (1S,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100616962) is (1S,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)c1.

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

The InChIKey is YYJPTZNCIDCQBE-PAFPPNBASA-N. The full InChI is InChI=1S/C36H37N3O6/c1-43-28-14-8-9-23(21-28)22-39-32(34(41)38-24-10-4-2-5-11-24)36-20-19-29(45-36)30(31(36)35(39)42)33(40)37-25-15-17-27(18-16-25)44-26-12-6-3-7-13-26/h3,6-9,12-21,24,29-32H,2,4-5,10-11,22H2,1H3,(H,37,40)(H,38,41)/t29-,30-,31-,32-,36+/m1/s1.

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

(1S,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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 607.71 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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 100616962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).