ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate

C30H30N4O4 — CID 130319903

About ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate

ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate (PubChem CID 130319903) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate
• PubChem CID: 130319903
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate
• SMILES: CCOC(=O)c1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
• InChI: InChI=1S/C30H30N4O4/c1-4-37-30(35)24-11-10-23-27-25(16-22(17-31-27)26-18(2)33-38-19(26)3)34(29(23)32-24)28(20-8-6-5-7-9-20)21-12-14-36-15-13-21/h5-11,16-17,21,28H,4,12-15H2,1-3H3
• InChIKey: AJTFSICHCVOEJD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 92.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate?

The IUPAC name of ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate (CID 130319903) is ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate.

What is the SMILES notation for ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate?

The canonical SMILES for ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate is CCOC(=O)c1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1.

What is the InChIKey of ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate?

The InChIKey is AJTFSICHCVOEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-4-37-30(35)24-11-10-23-27-25(16-22(17-31-27)26-18(2)33-38-19(26)3)34(29(23)32-24)28(20-8-6-5-7-9-20)21-12-14-36-15-13-21/h5-11,16-17,21,28H,4,12-15H2,1-3H3.

What are the key properties of ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate?

ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate is sourced from PubChem (CID 130319903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).