[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone

C34H36N4O6 — CID 133071696

About [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone

[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 133071696) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

• Compound Name: [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
• PubChem CID: 133071696
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
• SMILES: Cc1noc(C)c1Cc1c(C(=O)N2CCOCCOc3ccc(-c4c(C)noc4C)cc3Cc3cccc(c3)C2)noc1C
• InChI: InChI=1S/C34H36N4O6/c1-20-29(22(3)42-35-20)18-30-23(4)43-37-33(30)34(39)38-11-12-40-13-14-41-31-10-9-27(32-21(2)36-44-24(32)5)17-28(31)16-25-7-6-8-26(15-25)19-38/h6-10,15,17H,11-14,16,18-19H2,1-5H3
• InChIKey: WVJWCNYQAXMURM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 116.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?

The IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (CID 133071696) is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone.

What is the SMILES notation for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?

The canonical SMILES for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is Cc1noc(C)c1Cc1c(C(=O)N2CCOCCOc3ccc(-c4c(C)noc4C)cc3Cc3cccc(c3)C2)noc1C.

What is the InChIKey of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?

The InChIKey is WVJWCNYQAXMURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-20-29(22(3)42-35-20)18-30-23(4)43-37-33(30)34(39)38-11-12-40-13-14-41-31-10-9-27(32-21(2)36-44-24(32)5)17-28(31)16-25-7-6-8-26(15-25)19-38/h6-10,15,17H,11-14,16,18-19H2,1-5H3.

What are the key properties of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?

[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 596.68 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 133071696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).