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

C22H24N4O5 — CID 133130747

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

(1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133130747) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is (1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• PubChem CID: 133130747
• Molecular Formula: C22H24N4O5
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.17
• IUPAC Name: (1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• SMILES: COc1cccc(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N(C)Cc3nc(C)no3)C4C2=O)c1
• InChI: InChI=1S/C22H24N4O5/c1-13-23-17(31-24-13)11-25(2)20(27)18-16-7-8-22(30-16)12-26(21(28)19(18)22)10-14-5-4-6-15(9-14)29-3/h4-9,16,18-19H,10-12H2,1-3H3/t16-,18?,19?,22-/m1/s1
• InChIKey: WPIVLBSQVNPFIX-PZNXAURZSA-N
• XLogP: 1.33
• TPSA: 98.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133130747) is (1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1cccc(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N(C)Cc3nc(C)no3)C4C2=O)c1.

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

The InChIKey is WPIVLBSQVNPFIX-PZNXAURZSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-13-23-17(31-24-13)11-25(2)20(27)18-16-7-8-22(30-16)12-26(21(28)19(18)22)10-14-5-4-6-15(9-14)29-3/h4-9,16,18-19H,10-12H2,1-3H3/t16-,18?,19?,22-/m1/s1.

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

(1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133130747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).