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

C30H40N4O5 — CID 99756419

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

(1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99756419) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99756419
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-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](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@@H]24)cc1C
• InChI: InChI=1S/C30H40N4O5/c1-19-8-9-22(18-20(19)2)32-27(35)24-23-10-11-30(39-23)25(24)29(37)34(13-12-33-14-16-38-17-15-33)26(30)28(36)31-21-6-4-3-5-7-21/h8-11,18,21,23-26H,3-7,12-17H2,1-2H3,(H,31,36)(H,32,35)/t23-,24+,25-,26+,30-/m1/s1
• InChIKey: YPMPAIRQFOQNRK-PPJDRBKRSA-N
• XLogP: 2.17
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	2.17
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 (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99756419) is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-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](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@@H]24)cc1C.

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

The InChIKey is YPMPAIRQFOQNRK-PPJDRBKRSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-19-8-9-22(18-20(19)2)32-27(35)24-23-10-11-30(39-23)25(24)29(37)34(13-12-33-14-16-38-17-15-33)26(30)28(36)31-21-6-4-3-5-7-21/h8-11,18,21,23-26H,3-7,12-17H2,1-2H3,(H,31,36)(H,32,35)/t23-,24+,25-,26+,30-/m1/s1.

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

(1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 536.67 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99756419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).