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

C30H41N3O5 — CID 98181188

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

(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98181188) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98181188
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCOC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1C
• InChI: InChI=1S/C30H41N3O5/c1-18(2)37-16-8-15-33-26(28(35)31-21-9-6-5-7-10-21)30-14-13-23(38-30)24(25(30)29(33)36)27(34)32-22-12-11-19(3)20(4)17-22/h11-14,17-18,21,23-26H,5-10,15-16H2,1-4H3,(H,31,35)(H,32,34)/t23-,24+,25-,26-,30-/m1/s1
• InChIKey: FGJPJCQIWCHYRG-QKSWYADASA-N
• XLogP: 3.66
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98181188) is (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCOC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1C.

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

The InChIKey is FGJPJCQIWCHYRG-QKSWYADASA-N. The full InChI is InChI=1S/C30H41N3O5/c1-18(2)37-16-8-15-33-26(28(35)31-21-9-6-5-7-10-21)30-14-13-23(38-30)24(25(30)29(33)36)27(34)32-22-12-11-19(3)20(4)17-22/h11-14,17-18,21,23-26H,5-10,15-16H2,1-4H3,(H,31,35)(H,32,34)/t23-,24+,25-,26-,30-/m1/s1.

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

(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 523.67 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98181188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).