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

C31H35N3O6 — CID 100610249

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

(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100610249) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-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-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 100610249
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(OC)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C31H35N3O6/c1-38-22-13-11-19(12-14-22)18-34-27(29(36)32-20-7-4-3-5-8-20)31-16-15-24(40-31)25(26(31)30(34)37)28(35)33-21-9-6-10-23(17-21)39-2/h6,9-17,20,24-27H,3-5,7-8,18H2,1-2H3,(H,32,36)(H,33,35)/t24-,25-,26-,27-,31+/m1/s1
• InChIKey: RWPVWQMZQQNKOO-UHASXDTDSA-N
• XLogP: 3.44
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.44
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-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-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-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100610249) is (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-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-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-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-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(OC)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1.

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

The InChIKey is RWPVWQMZQQNKOO-UHASXDTDSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-38-22-13-11-19(12-14-22)18-34-27(29(36)32-20-7-4-3-5-8-20)31-16-15-24(40-31)25(26(31)30(34)37)28(35)33-21-9-6-10-23(17-21)39-2/h6,9-17,20,24-27H,3-5,7-8,18H2,1-2H3,(H,32,36)(H,33,35)/t24-,25-,26-,27-,31+/m1/s1.

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

(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 545.64 g/mol, XLogP of 3.44, 8 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-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100610249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).