4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

C27H25NO3S — CID 135057780

About 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 135057780) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

• Compound Name: 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
• PubChem CID: 135057780
• Molecular Formula: C27H25NO3S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.16
• IUPAC Name: 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
• SMILES: Cc1ccc(C2OC34OC(c5ccccc5)C(C)N3C(=O)C2C(c2ccccc2)S4)cc1
• InChI: InChI=1S/C27H25NO3S/c1-17-13-15-20(16-14-17)24-22-25(21-11-7-4-8-12-21)32-27(31-24)28(26(22)29)18(2)23(30-27)19-9-5-3-6-10-19/h3-16,18,22-25H,1-2H3
• InChIKey: DQVOESSVLNZFTO-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The IUPAC name of 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 135057780) is 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

What is the SMILES notation for 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The canonical SMILES for 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is Cc1ccc(C2OC34OC(c5ccccc5)C(C)N3C(=O)C2C(c2ccccc2)S4)cc1.

What is the InChIKey of 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The InChIKey is DQVOESSVLNZFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-17-13-15-20(16-14-17)24-22-25(21-11-7-4-8-12-21)32-27(31-24)28(26(22)29)18(2)23(30-27)19-9-5-3-6-10-19/h3-16,18,22-25H,1-2H3.

What are the key properties of 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 443.57 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 135057780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).